inchi
stringlengths 17
86
| smiles
stringlengths 1
28
| rotational_constant_a
float64 0
620k
| rotational_constant_b
float64 0.34
438
| rotational_constant_c
float64 0.33
283
| dipole_moment
float64 0
29.6
| polarizability
float64 6.31
197
| homo
float64 -0.43
-0.1
| lumo
float64 -0.18
0.19
| gap
float64 0.02
0.62
| r2
float64 19
3.37k
| zero_point_energy
float64 0.02
0.27
| u0
float64 -714.57
-40.48
| u298
float64 -714.56
-40.48
| h298
float64 -714.56
-40.48
| g298
float64 -714.6
-40.5
| heat_capacity
float64 6
47
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3 | CC1=CNC=C1 | 8.67353 | 3.34371 | 2.44992 | 1.6978 | 55.32 | -0.1982 | 0.0533 | 0.2515 | 528.9258 | 0.109903 | -249.395323 | -249.38964 | -249.388696 | -249.424242 | 20.948 |
InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6) | CC1=CNC=N1 | 9.00788 | 3.50963 | 2.56569 | 3.3147 | 51.32 | -0.2157 | 0.0376 | 0.2533 | 500.6403 | 0.098598 | -265.457424 | -265.451994 | -265.45105 | -265.486153 | 19.536 |
InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3 | CC1=COC=C1 | 8.94272 | 3.37005 | 2.48533 | 0.8398 | 51.11 | -0.2183 | 0.025 | 0.2434 | 512.5694 | 0.097541 | -269.263476 | -269.25813 | -269.257186 | -269.292093 | 19.399 |
InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3 | CC1=COC=N1 | 9.29377 | 3.53254 | 2.60086 | 1.3204 | 47.12 | -0.2395 | 0.0074 | 0.2468 | 485.0096 | 0.086195 | -285.326726 | -285.321574 | -285.32063 | -285.355221 | 18.123 |
InChI=1S/C4H6N2/c5-4-1-2-6-3-4/h1-3,6H,5H2 | NC1=CNC=C1 | 8.86789 | 3.46013 | 2.49766 | 1.8044 | 51.67 | -0.1741 | 0.0558 | 0.2299 | 500.1351 | 0.098959 | -265.43852 | -265.432959 | -265.432015 | -265.467025 | 20.983 |
InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6) | NC1=CNC=N1 | 9.23894 | 3.65185 | 2.62644 | 3.0074 | 47.82 | -0.1849 | 0.0391 | 0.2241 | 471.183 | 0.087869 | -281.504579 | -281.499371 | -281.498427 | -281.532762 | 19.414 |
InChI=1S/C4H5NO/c5-4-1-2-6-3-4/h1-3H,5H2 | NC1=COC=C1 | 9.15078 | 3.49098 | 2.53565 | 1.7218 | 47.62 | -0.1947 | 0.029 | 0.2237 | 483.7409 | 0.086736 | -285.306999 | -285.301863 | -285.300919 | -285.33518 | 19.259 |
InChI=1S/C3H4N2O/c4-3-1-6-2-5-3/h1-2H,4H2 | NC1=COC=N1 | 9.54923 | 3.68153 | 2.66498 | 1.6737 | 43.75 | -0.2057 | 0.0107 | 0.2164 | 455.3577 | 0.075457 | -301.373831 | -301.368911 | -301.367967 | -301.401842 | 17.986 |
InChI=1S/C4H5NO/c6-4-1-2-5-3-4/h1-3,5-6H | OC1=CNC=C1 | 8.97547 | 3.51643 | 2.52657 | 1.6811 | 47.51 | -0.1864 | 0.05 | 0.2364 | 480.4033 | 0.086407 | -285.316421 | -285.311084 | -285.31014 | -285.344731 | 19.995 |
InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h1-2,6H,(H,4,5) | OC1=CNC=N1 | 9.37443 | 3.72661 | 2.66657 | 2.8207 | 43.71 | -0.2006 | 0.0315 | 0.2321 | 450.9127 | 0.075668 | -301.385442 | -301.380615 | -301.379671 | -301.413294 | 18.065 |
InChI=1S/C3H3NO2/c5-3-1-6-2-4-3/h1-2,5H | OC1=COC=N1 | 9.6847 | 3.7549 | 2.70582 | 0.4508 | 39.79 | -0.2242 | 0.001 | 0.2252 | 435.5044 | 0.063161 | -321.252793 | -321.24821 | -321.247265 | -321.280543 | 16.639 |
InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 | CN1C=CC=C1 | 8.71953 | 3.56689 | 2.57362 | 2.0318 | 55.54 | -0.2006 | 0.0463 | 0.2469 | 510.1975 | 0.110002 | -249.387499 | -249.381908 | -249.380963 | -249.416542 | 20.193 |
InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3 | CN1C=CN=C1 | 9.19623 | 3.61466 | 2.63799 | 3.9054 | 51.11 | -0.2216 | 0.0324 | 0.2541 | 488.8221 | 0.098859 | -265.44727 | -265.441887 | -265.440943 | -265.476219 | 18.783 |
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H | C1=CC=CC=C1 | 5.71227 | 5.71175 | 2.85601 | 0 | 57.28 | -0.2475 | 0.0029 | 0.2503 | 456.6788 | 0.100175 | -232.164586 | -232.160188 | -232.159244 | -232.192047 | 17.214 |
InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H | C1=CC=NC=C1 | 6.06065 | 5.83683 | 2.97332 | 2.1103 | 53.03 | -0.2518 | -0.0225 | 0.2293 | 432.2254 | 0.088683 | -248.211932 | -248.207665 | -248.206721 | -248.239325 | 16.093 |
InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H | C1=CN=CC=N1 | 6.4337 | 5.94958 | 3.09109 | 0 | 49.2 | -0.2493 | -0.0511 | 0.1982 | 408.933 | 0.07674 | -264.255612 | -264.251446 | -264.250502 | -264.282954 | 15.146 |
InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H | C1=CN=CN=C1 | 6.30165 | 6.09672 | 3.09875 | 2.2031 | 48.47 | -0.2531 | -0.0415 | 0.2116 | 408.2875 | 0.076933 | -264.261826 | -264.257646 | -264.256702 | -264.289179 | 15.138 |
InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H | C1=NC=NC=N1 | 6.4674 | 6.46702 | 3.2336 | 0.0001 | 43.74 | -0.2768 | -0.0554 | 0.2214 | 384.8085 | 0.065246 | -280.31408 | -280.30997 | -280.309026 | -280.341405 | 14.209 |
InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3 | CC(C)(C)C#C | 4.51049 | 2.68409 | 2.68378 | 0.6082 | 62.05 | -0.2585 | 0.0629 | 0.3214 | 624.7654 | 0.140054 | -234.476516 | -234.468849 | -234.467905 | -234.506959 | 28.513 |
InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3 | CC(C)(C)C#N | 4.48834 | 2.74542 | 2.74525 | 3.9525 | 56.9 | -0.3156 | 0.0438 | 0.3594 | 602.0353 | 0.129886 | -250.585843 | -250.578524 | -250.57758 | -250.616127 | 26.404 |
InChI=1S/C4H8N2/c1-4(2,6)3-5/h6H2,1-2H3 | CC(C)(N)C#N | 4.64233 | 2.79473 | 2.74828 | 2.8519 | 53.67 | -0.2675 | 0.0349 | 0.3024 | 580.9124 | 0.119019 | -266.630629 | -266.623452 | -266.622508 | -266.660779 | 25.93 |
InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3 | CC(C)(O)C#C | 4.76694 | 2.76751 | 2.71134 | 1.7721 | 54.93 | -0.2589 | 0.0425 | 0.3014 | 587.1297 | 0.116168 | -270.399081 | -270.391629 | -270.390685 | -270.429359 | 27.393 |
InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 | CC(C)(O)C#N | 4.7465 | 2.83377 | 2.77452 | 4.8465 | 49.98 | -0.2931 | 0.0216 | 0.3148 | 564.648 | 0.105718 | -286.506282 | -286.499096 | -286.498152 | -286.5365 | 25.46 |
InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3 | CC(C)(C)C=O | 4.42313 | 2.76203 | 2.72257 | 2.5692 | 56.92 | -0.247 | -0.0179 | 0.2291 | 611.1634 | 0.139975 | -271.656372 | -271.648691 | -271.647747 | -271.687368 | 27.295 |
InChI=1S/C4H8O2/c1-4(2,6)3-5/h3,6H,1-2H3 | CC(C)(O)C=O | 4.6175 | 2.83829 | 2.80928 | 2.8176 | 49.7 | -0.2523 | -0.0258 | 0.2265 | 570.0556 | 0.115843 | -307.582044 | -307.57441 | -307.573465 | -307.613529 | 26.432 |
InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3 | CC(C)(C)CO | 4.38057 | 2.60111 | 2.59415 | 1.3469 | 59.72 | -0.2638 | 0.0725 | 0.3363 | 650.4504 | 0.163869 | -272.841336 | -272.83319 | -272.832246 | -272.872437 | 29.797 |
InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3 | CC(C)(O)CO | 4.50357 | 2.67369 | 2.67044 | 0.1987 | 52.67 | -0.2619 | 0.0727 | 0.3346 | 609.3369 | 0.139933 | -308.769557 | -308.761514 | -308.76057 | -308.800675 | 28.879 |
InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3 | CCC(C)(C)C | 4.2679 | 2.47516 | 2.46634 | 0.0414 | 66.63 | -0.3031 | 0.0748 | 0.378 | 704.4105 | 0.187572 | -236.917458 | -236.909222 | -236.908277 | -236.948672 | 30.906 |
InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 | CCC(C)(C)O | 4.5327 | 2.58644 | 2.52034 | 1.3435 | 59.74 | -0.2601 | 0.0658 | 0.3259 | 660.7696 | 0.163685 | -272.84753 | -272.839427 | -272.838483 | -272.878675 | 29.948 |
InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3 | COC(C)(C)C | 4.35981 | 2.71989 | 2.7163 | 1.0896 | 60.03 | -0.2455 | 0.079 | 0.3245 | 644.1742 | 0.163225 | -272.835594 | -272.827416 | -272.826471 | -272.867062 | 29.597 |
InChI=1S/C5H6O/c1-3-4-5(2)6/h1-2H3 | CC#CC(C)=O | 9.59568 | 1.744 | 1.50329 | 3.5644 | 56.61 | -0.2532 | -0.0449 | 0.2082 | 786.3721 | 0.093473 | -269.230258 | -269.222736 | -269.221792 | -269.263526 | 23.826 |
InChI=1S/C4H5NO/c1-2-3-4(5)6/h1H3,(H2,5,6) | CC#CC(N)=O | 10.67595 | 1.75821 | 1.52399 | 4.0759 | 52.6 | -0.2502 | -0.016 | 0.2342 | 756.8071 | 0.082966 | -285.30044 | -285.292874 | -285.29193 | -285.334226 | 23.663 |
InChI=1S/C6H10/c1-4-5-6(2)3/h6H,1-3H3 | CC#CC(C)C | 7.4644 | 1.70877 | 1.47982 | 0.1156 | 65.24 | -0.2404 | 0.0633 | 0.3036 | 861.2875 | 0.140828 | -234.486176 | -234.478004 | -234.477059 | -234.519337 | 27.581 |
InChI=1S/C5H8O/c1-3-4-5(2)6/h5-6H,1-2H3/t5-/m1/s1 | CC#CC(C)O | 8.01526 | 1.71359 | 1.49741 | 1.89 | 57.94 | -0.2492 | 0.0416 | 0.2908 | 819.2949 | 0.117252 | -270.408713 | -270.400789 | -270.399845 | -270.441577 | 26.384 |
InChI=1S/C5H6O/c1-3-4-5(2)6/h1H,4H2,2H3 | CC(=O)CC#C | 7.67676 | 2.29575 | 1.87888 | 2.2729 | 51.94 | -0.246 | -0.0185 | 0.2275 | 636.8813 | 0.093109 | -269.219315 | -269.212283 | -269.211339 | -269.250569 | 23.951 |
InChI=1S/C4H5NO/c1-4(6)2-3-5/h2H2,1H3 | CC(=O)CC#N | 9.67999 | 2.17217 | 1.81363 | 5.6789 | 47.48 | -0.274 | -0.037 | 0.237 | 640.5669 | 0.082597 | -285.324641 | -285.317853 | -285.316909 | -285.356331 | 21.969 |
InChI=1S/C4H5NO/c1-2-3-4(5)6/h1H,3H2,(H2,5,6) | NC(=O)CC#C | 9.4168 | 2.22029 | 1.85862 | 3.7732 | 48.37 | -0.2498 | 0.0244 | 0.2742 | 627.6953 | 0.082749 | -285.287913 | -285.280928 | -285.279984 | -285.319587 | 23.677 |
InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6) | NC(=O)CC#N | 9.72555 | 2.25446 | 1.8741 | 6.7117 | 43.68 | -0.2741 | 0.0051 | 0.2792 | 603.7082 | 0.072367 | -301.394865 | -301.38819 | -301.387246 | -301.426589 | 21.668 |
InChI=1S/C3H6N2O/c1-3(4)5-2-6/h2H,1H3,(H2,4,5,6) | CC(=N)NC=O | 7.49331 | 2.71579 | 2.01778 | 0.9105 | 50.18 | -0.2611 | -0.0177 | 0.2434 | 587.7789 | 0.096761 | -302.588564 | -302.582194 | -302.58125 | -302.618688 | 21.828 |
InChI=1S/C3H5NO2/c1-3(4)6-2-5/h2,4H,1H3 | CC(=N)OC=O | 9.27563 | 2.24606 | 1.83479 | 4.0954 | 45.3 | -0.2723 | -0.0251 | 0.2472 | 632.4706 | 0.083113 | -322.460671 | -322.454075 | -322.45313 | -322.491611 | 21.35 |
InChI=1S/C4H6O2/c1-4(6)2-3-5/h3H,2H2,1H3 | CC(=O)CC=O | 7.62965 | 2.075 | 1.80193 | 2.6833 | 48.15 | -0.2505 | -0.0381 | 0.2124 | 667.8025 | 0.09322 | -306.397642 | -306.390688 | -306.389744 | -306.429362 | 22.667 |
InChI=1S/C3H6N2O/c1-3(6)5-2-4/h2H,1H3,(H2,4,5,6) | CC(=O)NC=N | 8.55761 | 2.46723 | 1.93829 | 5.1423 | 49.82 | -0.2397 | -0.0114 | 0.2283 | 621.2041 | 0.095742 | -302.579654 | -302.57277 | -302.571825 | -302.610884 | 22.603 |
InChI=1S/C3H5NO2/c1-3(6)4-2-5/h2H,1H3,(H,4,5,6) | CC(=O)NC=O | 8.68161 | 2.49189 | 1.95985 | 5.6602 | 45.18 | -0.2511 | -0.0298 | 0.2213 | 600.473 | 0.083351 | -322.479769 | -322.473128 | -322.472183 | -322.510598 | 21.535 |
InChI=1S/C3H5NO2/c1-3(5)6-2-4/h2,4H,1H3 | CC(=O)OC=N | 9.62372 | 2.25349 | 1.84676 | 0.9137 | 45.91 | -0.2768 | -0.0235 | 0.2533 | 633.5112 | 0.083216 | -322.464725 | -322.458133 | -322.457189 | -322.495484 | 21.339 |
InChI=1S/C2H5N3O/c3-2(4)5-1-6/h1H,(H4,3,4,5,6) | NC(=N)NC=O | 8.34296 | 2.73401 | 2.06751 | 2.4787 | 46.25 | -0.2336 | -0.0146 | 0.2189 | 561.2611 | 0.08593 | -318.647923 | -318.641827 | -318.640883 | -318.67749 | 21.711 |
InChI=1S/C3H5NO2/c4-3(6)1-2-5/h2H,1H2,(H2,4,6) | NC(=O)CC=O | 8.23674 | 2.10689 | 1.8256 | 3.7344 | 44.18 | -0.2502 | -0.0278 | 0.2223 | 637.4959 | 0.083052 | -322.469844 | -322.463011 | -322.462067 | -322.501174 | 22.336 |
InChI=1S/C2H5N3O/c3-1-5-2(4)6/h1H,(H4,3,4,5,6) | NC(=O)NC=N | 8.72614 | 2.55084 | 1.99804 | 5.2585 | 46.05 | -0.2443 | 0.0042 | 0.2484 | 586.8385 | 0.085659 | -318.641916 | -318.635509 | -318.634565 | -318.672134 | 22.001 |
InChI=1S/C2H4N2O2/c3-2(6)4-1-5/h1H,(H3,3,4,5,6) | NC(=O)NC=O | 8.85115 | 2.58309 | 2.01992 | 6.1119 | 41.58 | -0.2548 | -0.0128 | 0.242 | 566.0758 | 0.073232 | -338.542975 | -338.536767 | -338.535823 | -338.573022 | 20.96 |
InChI=1S/C2H4N2O2/c3-1-6-2(4)5/h1,3H,(H2,4,5) | NC(=O)OC=N | 10.30398 | 2.31232 | 1.8886 | 1.994 | 42.07 | -0.2743 | 0.0024 | 0.2767 | 600.144 | 0.0727 | -338.531538 | -338.524995 | -338.52405 | -338.562187 | 21.164 |
InChI=1S/C6H10/c1-4-5-6(2)3/h1,6H,5H2,2-3H3 | CC(C)CC#C | 7.28576 | 2.0531 | 1.72307 | 0.6828 | 62.17 | -0.259 | 0.0553 | 0.3143 | 738.9549 | 0.140781 | -234.476081 | -234.46852 | -234.467575 | -234.506975 | 27.444 |
InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3 | CC(C)CC#N | 7.32032 | 2.08565 | 1.74516 | 3.9826 | 57.19 | -0.3161 | 0.0346 | 0.3507 | 713.1432 | 0.130632 | -250.585183 | -250.578 | -250.577056 | -250.615918 | 25.297 |
InChI=1S/C5H8O/c1-3-4-5(2)6/h1,5-6H,4H2,2H3/t5-/m1/s1 | CC(O)CC#C | 7.60425 | 2.09483 | 1.75454 | 1.4348 | 54.82 | -0.2622 | 0.0545 | 0.3167 | 692.7907 | 0.117241 | -270.401061 | -270.39373 | -270.392786 | -270.431817 | 26.225 |
InChI=1S/C4H7NO/c1-4(6)2-3-5/h4,6H,2H2,1H3/t4-/m1/s1 | CC(O)CC#N | 8.13877 | 2.09686 | 1.78822 | 4.9064 | 50.45 | -0.2866 | 0.0348 | 0.3214 | 674.7315 | 0.106844 | -286.508374 | -286.501342 | -286.500397 | -286.539045 | 24.229 |
InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3 | CN(C)CC#N | 8.08563 | 2.19066 | 1.84258 | 4.0824 | 54.43 | -0.2371 | 0.0217 | 0.2588 | 671.7683 | 0.119064 | -266.609146 | -266.602164 | -266.60122 | -266.639636 | 24.109 |
InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3 | CC(C)CC=O | 7.05919 | 1.96028 | 1.67683 | 2.7416 | 57.47 | -0.2481 | -0.0197 | 0.2284 | 750.1795 | 0.140549 | -271.653205 | -271.645574 | -271.644629 | -271.685015 | 26.267 |
InChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6) | CC(C)NC=O | 6.05601 | 2.21302 | 1.97997 | 3.6603 | 54.8 | -0.2484 | 0.0348 | 0.2832 | 684.3066 | 0.130467 | -287.72789 | -287.72048 | -287.719536 | -287.760264 | 25.451 |
InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3 | CC(C)OC=O | 7.4514 | 2.03598 | 1.73685 | 4.1216 | 51.48 | -0.2748 | 0.0115 | 0.2863 | 712.2912 | 0.117552 | -307.60208 | -307.594822 | -307.593878 | -307.634011 | 24.383 |
InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1 | CC(O)CC=O | 7.6927 | 1.90998 | 1.63513 | 3.3205 | 50.52 | -0.2437 | -0.0204 | 0.2232 | 730.3237 | 0.11705 | -307.577822 | -307.570462 | -307.569518 | -307.609331 | 25.112 |
InChI=1S/C4H9NO/c1-5(2)3-4-6/h4H,3H2,1-2H3 | CN(C)CC=O | 8.00355 | 1.98325 | 1.71486 | 2.7328 | 54.59 | -0.2267 | -0.0252 | 0.2016 | 722.1956 | 0.129063 | -287.681216 | -287.673848 | -287.672904 | -287.712476 | 25.118 |
InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3 | CC(=O)CCO | 8.72739 | 1.81809 | 1.54762 | 1.2601 | 50.08 | -0.2458 | -0.0111 | 0.2348 | 760.732 | 0.117054 | -307.586014 | -307.578343 | -307.577399 | -307.618405 | 25.274 |
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 | CCCC(C)=O | 8.36053 | 1.7817 | 1.52355 | 2.5426 | 57.31 | -0.2415 | -0.0071 | 0.2345 | 817.4605 | 0.140374 | -271.666055 | -271.658117 | -271.657173 | -271.699054 | 26.57 |
InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6) | CCCC(N)=O | 8.69227 | 1.82351 | 1.56698 | 3.4104 | 53.75 | -0.243 | 0.0359 | 0.2789 | 778.0458 | 0.130316 | -287.736841 | -287.729087 | -287.728143 | -287.769373 | 26.19 |
InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6) | CCNC(C)=O | 7.47672 | 2.0437 | 1.81354 | 3.4941 | 54.72 | -0.2402 | 0.0381 | 0.2783 | 725.3315 | 0.130219 | -287.734664 | -287.726871 | -287.725927 | -287.767999 | 25.795 |
InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6) | CCNC(N)=O | 8.47929 | 1.99776 | 1.7207 | 3.5648 | 50.96 | -0.2427 | 0.0598 | 0.3025 | 719.1944 | 0.120088 | -303.795699 | -303.788437 | -303.787493 | -303.827496 | 25.169 |
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 | CCOC(C)=O | 8.4155 | 2.08732 | 1.72634 | 1.9371 | 50.66 | -0.2654 | 0.0196 | 0.285 | 719.0142 | 0.117704 | -307.614861 | -307.607387 | -307.606443 | -307.647075 | 24.457 |
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) | CCOC(N)=O | 8.98436 | 2.12697 | 1.75865 | 2.4228 | 46.82 | -0.2644 | 0.0591 | 0.3235 | 686.248 | 0.107556 | -323.6788 | -323.671741 | -323.670797 | -323.710041 | 24.01 |
InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) | C[NH2+]CC([O-])=O | 7.07591 | 2.3079 | 2.07473 | 5.2128 | 46.17 | -0.2494 | 0.0196 | 0.2691 | 624.3195 | 0.108531 | -323.654114 | -323.64761 | -323.646666 | -323.684532 | 22.427 |
InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3 | COCC(C)=O | 8.89923 | 1.94768 | 1.64777 | 3.6117 | 51.17 | -0.2449 | -0.0102 | 0.2347 | 743.2534 | 0.116412 | -307.571921 | -307.564235 | -307.563291 | -307.604498 | 24.783 |
InChI=1S/C3H7NO2/c1-6-2-3(4)5/h2H2,1H3,(H2,4,5) | COCC(N)=O | 9.29932 | 1.99725 | 1.69178 | 4.2922 | 47.53 | -0.2464 | 0.0274 | 0.2738 | 706.1403 | 0.10636 | -323.641347 | -323.63393 | -323.632986 | -323.673408 | 24.375 |
InChI=1S/C3H7NO2/c4-3(6)1-2-5/h5H,1-2H2,(H2,4,6) | NC(=O)CCO | 9.17009 | 1.86544 | 1.58189 | 2.1536 | 46.39 | -0.2471 | 0.0327 | 0.2798 | 722.9054 | 0.106736 | -323.657279 | -323.649644 | -323.6487 | -323.69021 | 25.021 |
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2H2,4H3 | [NH3+]CCC([O-])=O | 8.91475 | 1.86414 | 1.62849 | 14.8809 | 54.51 | -0.167 | -0.0333 | 0.1338 | 714.9069 | 0.107753 | -323.582949 | -323.575941 | -323.574996 | -323.614532 | 23.572 |
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 | CC(C)CCO | 6.8197 | 1.72205 | 1.47522 | 1.3839 | 60.25 | -0.2613 | 0.0807 | 0.342 | 850.8528 | 0.164714 | -272.837559 | -272.829406 | -272.828462 | -272.869568 | 28.734 |
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1 | CC(O)CCO | 7.4215 | 1.74761 | 1.51679 | 0.18 | 53.18 | -0.2583 | 0.0719 | 0.3302 | 802.5075 | 0.141169 | -308.764658 | -308.756772 | -308.755828 | -308.796363 | 27.553 |
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 | CCCC(C)C | 6.59674 | 1.69478 | 1.45846 | 0.0898 | 67.45 | -0.3042 | 0.0859 | 0.3901 | 906.7075 | 0.188151 | -236.917664 | -236.909314 | -236.90837 | -236.949789 | 29.991 |
InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m1/s1 | CCCC(C)O | 7.1604 | 1.71893 | 1.49915 | 1.3758 | 60.39 | -0.2613 | 0.0739 | 0.3352 | 858.1408 | 0.164563 | -272.84456 | -272.836468 | -272.835524 | -272.876391 | 28.823 |
InChI=1S/C5H12O/c1-4-6-5(2)3/h5H,4H2,1-3H3 | CCOC(C)C | 6.73269 | 1.92812 | 1.63086 | 0.9735 | 61.19 | -0.2458 | 0.0875 | 0.3333 | 814.3456 | 0.163926 | -272.839582 | -272.831387 | -272.830442 | -272.871875 | 28.558 |
InChI=1S/C5H12O/c1-5(2)4-6-3/h5H,4H2,1-3H3 | COCC(C)C | 6.99745 | 1.88283 | 1.60043 | 0.9451 | 61.01 | -0.2508 | 0.0876 | 0.3384 | 817.8428 | 0.16427 | -272.83269 | -272.824541 | -272.823597 | -272.864643 | 28.268 |
InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3/t4-/m1/s1 | COCC(C)O | 6.31223 | 2.13733 | 1.91565 | 2.2037 | 53.61 | -0.2581 | 0.0777 | 0.3359 | 711.2834 | 0.141325 | -308.759135 | -308.751467 | -308.750523 | -308.790567 | 26.669 |
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 | CC(=O)C(C)=O | 5.28135 | 3.3693 | 2.10993 | 0.0005 | 47.03 | -0.2408 | -0.0826 | 0.1582 | 581.337 | 0.092927 | -306.406578 | -306.399338 | -306.398393 | -306.43831 | 23.569 |
InChI=1S/C3H6N2O/c1-2(6)3(4)5/h1H3,(H3,4,5) | CC(=O)C(N)=N | 5.34084 | 3.5511 | 2.16491 | 1.9354 | 48.43 | -0.2483 | -0.0515 | 0.1968 | 562.5203 | 0.09552 | -302.580808 | -302.574009 | -302.573065 | -302.611309 | 23.683 |
InChI=1S/C3H5NO2/c1-2(5)3(4)6/h1H3,(H2,4,6) | CC(=O)C(N)=O | 5.43774 | 3.54714 | 2.17517 | 1.1652 | 43.45 | -0.2416 | -0.0632 | 0.1784 | 547.5835 | 0.083247 | -322.482659 | -322.475927 | -322.474982 | -322.513285 | 22.796 |
InChI=1S/C2H4N2O2/c3-1(4)2(5)6/h3-4H2 | NC(=[NH2+])C([O-])=O | 5.47512 | 3.91202 | 2.28171 | 8.5052 | 41.06 | -0.2349 | -0.0376 | 0.1973 | 506.6426 | 0.073524 | -338.530072 | -338.524237 | -338.523292 | -338.559249 | 20.891 |
InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6) | NC(=O)C(N)=O | 5.64251 | 3.73654 | 2.24793 | 0.0024 | 39.85 | -0.2422 | -0.0321 | 0.21 | 513.8164 | 0.073748 | -338.559964 | -338.553802 | -338.552858 | -338.589499 | 21.839 |
InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3 | CC(C)C(C)=O | 4.73706 | 2.78011 | 2.2501 | 2.5905 | 56.8 | -0.2389 | -0.0081 | 0.2308 | 650.5524 | 0.140412 | -271.665153 | -271.657306 | -271.656362 | -271.697004 | 27.077 |
InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6) | CC(C)C(N)=O | 4.90809 | 2.61486 | 2.52356 | 3.4399 | 53.35 | -0.2409 | 0.0371 | 0.278 | 617.1359 | 0.130071 | -287.737498 | -287.729645 | -287.728701 | -287.770224 | 26.737 |
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 | CC([NH3+])C([O-])=O | 4.85146 | 3.44622 | 2.14957 | 5.0933 | 45.76 | -0.251 | 0.0174 | 0.2683 | 578.6969 | 0.108391 | -323.665247 | -323.658667 | -323.657723 | -323.695493 | 23.344 |
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1 | CC(O)C(C)=O | 4.86781 | 3.19439 | 2.14328 | 2.9304 | 49.94 | -0.263 | -0.0258 | 0.2371 | 606.3478 | 0.117268 | -307.594137 | -307.586914 | -307.58597 | -307.625022 | 25.252 |
InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)/t2-/m1/s1 | CC(O)C(N)=O | 5.05033 | 3.24897 | 2.23698 | 4.1096 | 46.24 | -0.26 | 0.0186 | 0.2786 | 574.3293 | 0.10692 | -323.665987 | -323.658861 | -323.657917 | -323.69684 | 24.979 |
InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3 | CN(C)C(C)=O | 4.91512 | 3.39317 | 2.0861 | 3.5335 | 54.99 | -0.2342 | 0.0354 | 0.2696 | 622.3344 | 0.129864 | -287.723848 | -287.716142 | -287.715198 | -287.755519 | 25.808 |
InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6) | CN(C)C(N)=O | 5.07057 | 3.5194 | 2.14443 | 3.6689 | 50.94 | -0.2306 | 0.0604 | 0.2909 | 591.7927 | 0.119711 | -303.785832 | -303.778493 | -303.777549 | -303.816841 | 25.1 |
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 | CC(C)C(C)C | 4.19798 | 2.86549 | 1.86359 | 0 | 66.87 | -0.3016 | 0.0822 | 0.3838 | 747.1084 | 0.187721 | -236.916033 | -236.907667 | -236.906723 | -236.94792 | 30.606 |
InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3/t5-/m1/s1 | CC(C)C(C)O | 4.47958 | 2.66966 | 2.28942 | 1.414 | 59.83 | -0.2613 | 0.0684 | 0.3297 | 675.0478 | 0.164151 | -272.843742 | -272.8356 | -272.834656 | -272.875156 | 29.475 |
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1 | CC(O)C(C)O | 4.73128 | 2.64326 | 2.42091 | 0.1664 | 52.62 | -0.2564 | 0.0643 | 0.3208 | 632.2372 | 0.140737 | -308.772292 | -308.764288 | -308.763343 | -308.804403 | 28.004 |
InChI=1S/C6H12/c1-6(2)4-3-5-6/h3-5H2,1-2H3 | CC1(C)CCC1 | 4.94405 | 3.06969 | 2.80861 | 0.0245 | 63.32 | -0.2837 | 0.0812 | 0.3649 | 603.4335 | 0.165997 | -235.699029 | -235.692187 | -235.691243 | -235.728837 | 26.214 |
InChI=1S/C5H10O/c1-5(2)3-4-6-5/h3-4H2,1-2H3 | CC1(C)CCO1 | 5.10608 | 3.28695 | 2.96998 | 1.636 | 56.17 | -0.2392 | 0.0812 | 0.3205 | 560.0105 | 0.141947 | -271.626697 | -271.619919 | -271.618974 | -271.656931 | 24.691 |
InChI=1S/C5H10O/c1-5(2)3-6-4-5/h3-4H2,1-2H3 | CC1(C)COC1 | 5.16119 | 3.14248 | 2.83176 | 1.888 | 56.09 | -0.2425 | 0.0728 | 0.3154 | 569.1031 | 0.142192 | -271.618179 | -271.611373 | -271.610429 | -271.649191 | 24.362 |
InChI=1S/C5H10O/c1-5(6)3-2-4-5/h6H,2-4H2,1H3 | CC1(O)CCC1 | 5.17369 | 3.14505 | 2.90044 | 1.3454 | 56.29 | -0.2526 | 0.0743 | 0.3269 | 562.0396 | 0.142376 | -271.627826 | -271.621262 | -271.620317 | -271.657345 | 25.093 |
InChI=1S/C4H8O2/c1-4(5)2-6-3-4/h5H,2-3H2,1H3 | CC1(O)COC1 | 5.46124 | 3.21403 | 2.92761 | 2.486 | 49.2 | -0.246 | 0.0616 | 0.3076 | 527.7516 | 0.118569 | -307.544712 | -307.538272 | -307.537328 | -307.574452 | 23.305 |
InChI=1S/C5H10O/c1-5(2)3-4(5)6/h4,6H,3H2,1-2H3/t4-/m1/s1 | CC1(C)CC1O | 5.09266 | 2.97394 | 2.52892 | 1.2792 | 56.93 | -0.2497 | 0.083 | 0.3327 | 599.392 | 0.141365 | -271.621961 | -271.61481 | -271.613865 | -271.652008 | 26.639 |
InChI=1S/C4H8O2/c1-4(6)2-3(4)5/h3,5-6H,2H2,1H3/t3-,4-/m1/s1 | CC1(O)CC1O | 5.24096 | 3.07084 | 2.60289 | 1.9707 | 49.85 | -0.2427 | 0.0794 | 0.3221 | 557.5787 | 0.117602 | -307.546144 | -307.539271 | -307.538327 | -307.575926 | 25.546 |