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/C4H8O/c1-3-2-4(3)5/h3-5H,2H2,1H3/t3-,4+/m0/s1 | CC1CC1O | 7.36997 | 4.78662 | 3.53123 | 1.3092 | 45.84 | -0.2518 | 0.0822 | 0.334 | 418.298 | 0.113827 | -232.32907 | -232.323327 | -232.322383 | -232.357426 | 20.702 |
InChI=1S/C4H9N/c1-4-3-5(4)2/h4H,3H2,1-2H3/t4-,5?/m0/s1 | CC1CN1C | 7.53724 | 4.74514 | 3.54049 | 1.2483 | 49.79 | -0.2199 | 0.0931 | 0.313 | 432.5081 | 0.125556 | -212.438188 | -212.432286 | -212.431342 | -212.466725 | 20.993 |
InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4+ | CC1OC1C | 8.15202 | 4.38313 | 3.43318 | 1.8159 | 46.02 | -0.2573 | 0.0984 | 0.3557 | 432.2224 | 0.113178 | -232.334436 | -232.32857 | -232.327626 | -232.363064 | 20.451 |
InChI=1S/C3H6O2/c4-2-1-3(2)5/h2-5H,1H2/t2-,3+ | OC1CC1O | 7.51163 | 5.3853 | 3.80314 | 2.4925 | 38.43 | -0.2369 | 0.0642 | 0.3011 | 370.2795 | 0.090396 | -268.251114 | -268.245852 | -268.244908 | -268.278934 | 19.173 |
InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2/t4-,5+ | C1C2CC1C2 | 7.20812 | 7.20681 | 6.22176 | 0.0002 | 49.82 | -0.2974 | 0.1082 | 0.4056 | 328.2069 | 0.116844 | -195.158734 | -195.154774 | -195.15383 | -195.185188 | 15.584 |
InChI=1S/C4H6O/c1-3-2-4(1)5-3/h3-4H,1-2H2/t3-,4+ | C1C2CC1O2 | 7.76429 | 7.54763 | 6.46247 | 1.8725 | 42.39 | -0.2352 | 0.0994 | 0.3346 | 298.4772 | 0.092109 | -231.069318 | -231.065445 | -231.064501 | -231.095721 | 14.648 |
InChI=1S/C5H4/c1-3-5-4-2/h1-2H,5H2 | C#CCC#C | 19.32586 | 2.84998 | 2.52198 | 0.4777 | 45.22 | -0.2633 | 0.0345 | 0.2978 | 470.3666 | 0.065276 | -192.736096 | -192.730524 | -192.72958 | -192.764175 | 19.399 |
InChI=1S/C4H3N/c1-2-3-4-5/h1H,3H2 | C#CCC#N | 20.01906 | 2.89728 | 2.57099 | 3.5925 | 40.56 | -0.2911 | 0.0111 | 0.3022 | 448.7393 | 0.05503 | -208.842347 | -208.837159 | -208.836215 | -208.87023 | 17.258 |
InChI=1S/C3H2N2/c4-2-1-3-5/h1H2 | N#CCC#N | 21.0592 | 2.92609 | 2.61064 | 3.6958 | 36.12 | -0.3494 | -0.0151 | 0.3344 | 429.0927 | 0.044642 | -224.94466 | -224.939832 | -224.938888 | -224.972334 | 15.259 |
InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2 | O=CCC#C | 24.42532 | 2.5579 | 2.40769 | 2.0711 | 41.41 | -0.2583 | -0.0337 | 0.2245 | 483.1343 | 0.065029 | -229.918003 | -229.912379 | -229.911435 | -229.946855 | 18.303 |
InChI=1S/C3H3NO/c4-2-1-3-5/h3H,1H2 | O=CCC#N | 26.22693 | 2.56863 | 2.42417 | 2.172 | 36.79 | -0.2868 | -0.0568 | 0.23 | 464.3999 | 0.054694 | -246.023231 | -246.017964 | -246.017019 | -246.051902 | 16.279 |
InChI=1S/C2H4N2O/c3-1-4-2-5/h1-2H,(H2,3,4,5) | N=CNC=O | 11.16406 | 4.28269 | 3.09529 | 5.0884 | 38.8 | -0.2491 | -0.0216 | 0.2276 | 391.0845 | 0.068192 | -263.280728 | -263.275534 | -263.27459 | -263.308973 | 16.694 |
InChI=1S/C2H3NO2/c3-1-5-2-4/h1-3H | N=COC=O | 46.2984 | 2.58674 | 2.44986 | 4.2338 | 35.69 | -0.2934 | -0.0298 | 0.2636 | 460.7073 | 0.055229 | -283.156647 | -283.151564 | -283.15062 | -283.184645 | 15.704 |
InChI=1S/C2H3NO2/c4-1-3-2-5/h1-2H,(H,3,4,5) | O=CNC=O | 11.40917 | 4.38216 | 3.16609 | 5.2904 | 34.31 | -0.2608 | -0.0416 | 0.2191 | 372.7845 | 0.055704 | -283.179781 | -283.17476 | -283.173816 | -283.207861 | 15.692 |
InChI=1S/C5H4/c1-3-5-4-2/h1H,2H3 | CC#CC#C | 160.02654 | 2.04896 | 2.04896 | 1.1881 | 54.54 | -0.242 | -0.0085 | 0.2335 | 576.5936 | 0.065688 | -192.762455 | -192.756657 | -192.755713 | -192.790147 | 19.382 |
InChI=1S/C4H3N/c1-2-3-4-5/h1H3 | CC#CC#N | 159.56146 | 2.07623 | 2.07623 | 5.1545 | 47.82 | -0.2871 | -0.0377 | 0.2494 | 553.2094 | 0.055566 | -208.863267 | -208.85788 | -208.856936 | -208.890804 | 17.054 |
InChI=1S/C4H4O/c1-2-3-4-5/h4H,1H3 | CC#CC=O | 43.05987 | 2.11932 | 2.04564 | 3.783 | 45.67 | -0.2642 | -0.0592 | 0.2051 | 568.7849 | 0.065532 | -229.928448 | -229.922366 | -229.921422 | -229.958956 | 18.156 |
InChI=1S/C4H6O/c1-2-3-4-5/h5H,4H2,1H3 | CC#CCO | 25.23558 | 2.07322 | 1.96278 | 1.2486 | 46.92 | -0.2421 | 0.0368 | 0.2789 | 613.8892 | 0.089036 | -231.111403 | -231.104707 | -231.103763 | -231.142502 | 20.884 |
InChI=1S/C5H8/c1-3-5-4-2/h3H2,1-2H3 | CCC#CC | 20.50649 | 2.07478 | 1.95249 | 0.078 | 53.93 | -0.2401 | 0.0631 | 0.3033 | 652.4812 | 0.112761 | -195.196751 | -195.18988 | -195.188936 | -195.228146 | 22.115 |
InChI=1S/C3H7NO/c1-4-3-5-2/h3H,1-2H3 | COC=NC | 27.37372 | 2.3551 | 2.22921 | 2.9091 | 46.78 | -0.2481 | 0.0251 | 0.2732 | 567.546 | 0.10111 | -248.395289 | -248.388824 | -248.38788 | -248.425185 | 20.343 |
InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3 | CCCC#C | 23.52902 | 2.22059 | 2.10822 | 0.7752 | 51.47 | -0.2586 | 0.0583 | 0.3169 | 593.0141 | 0.112736 | -195.186228 | -195.179881 | -195.178937 | -195.215412 | 22.023 |
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 | CCCC#N | 23.89209 | 2.25168 | 2.1394 | 4.0641 | 46.62 | -0.3185 | 0.0365 | 0.355 | 569.5065 | 0.102603 | -211.295163 | -211.289209 | -211.288265 | -211.324151 | 19.863 |
InChI=1S/C3H6N2/c1-5-3-2-4/h5H,3H2,1H3 | CNCC#N | 27.0505 | 2.37302 | 2.25333 | 4.1469 | 43.52 | -0.249 | 0.0208 | 0.2698 | 535.2152 | 0.091346 | -227.324775 | -227.318937 | -227.317993 | -227.353619 | 19.026 |
InChI=1S/C4H6O/c1-3-4-5-2/h1H,4H2,2H3 | COCC#C | 29.26507 | 2.42505 | 2.30445 | 1.3623 | 45.04 | -0.2565 | 0.0324 | 0.2889 | 532.4302 | 0.088734 | -231.092208 | -231.086089 | -231.085144 | -231.121215 | 20.194 |
InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3 | COCC#N | 29.69812 | 2.46416 | 2.34273 | 4.5445 | 40.22 | -0.2859 | 0.008 | 0.2939 | 509.5881 | 0.078474 | -247.198 | -247.192237 | -247.191293 | -247.226866 | 18.14 |
InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2 | OCCC#C | 26.63096 | 2.28907 | 2.16465 | 1.3892 | 44.05 | -0.2624 | 0.0549 | 0.3174 | 542.7424 | 0.089329 | -231.10631 | -231.100171 | -231.099227 | -231.135302 | 20.716 |
InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2 | OCCC#N | 27.12022 | 2.32375 | 2.19911 | 3.7158 | 39.41 | -0.2914 | 0.0323 | 0.3237 | 519.4529 | 0.079045 | -247.21445 | -247.20867 | -247.207726 | -247.243281 | 18.636 |
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 | CCCC=O | 20.60318 | 2.12564 | 2.08237 | 2.7552 | 47.03 | -0.2487 | -0.0195 | 0.2292 | 599.5103 | 0.112697 | -232.36363 | -232.357283 | -232.356339 | -232.39356 | 20.766 |
InChI=1S/C3H7NO/c1-2-4-3-5/h3H,2H2,1H3,(H,4,5) | CCNC=O | 12.29542 | 2.95298 | 2.69965 | 3.694 | 43.88 | -0.2499 | 0.0335 | 0.2834 | 490.704 | 0.102695 | -248.436061 | -248.429994 | -248.429049 | -248.466001 | 19.864 |
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 | CCOC=O | 18.87188 | 2.54729 | 2.47133 | 4.0425 | 40.48 | -0.2778 | 0.0091 | 0.2868 | 510.9124 | 0.089832 | -268.307873 | -268.301991 | -268.301047 | -268.337439 | 18.727 |
InChI=1S/C3H6O2/c1-5-3-2-4/h2H,3H2,1H3 | COCC=O | 29.05433 | 2.28555 | 2.17705 | 2.7959 | 40.04 | -0.2577 | -0.0282 | 0.2295 | 546.3932 | 0.088447 | -268.27324 | -268.267033 | -268.266088 | -268.30312 | 19.186 |
InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2 | OCCC=O | 22.23659 | 2.16652 | 2.13287 | 1.4229 | 39.92 | -0.2536 | -0.0285 | 0.225 | 550.4469 | 0.089449 | -268.282665 | -268.276602 | -268.275658 | -268.312338 | 19.422 |
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 | CCCCC | 17.04187 | 1.92713 | 1.82903 | 0.0603 | 56.8 | -0.3105 | 0.0925 | 0.403 | 721.0614 | 0.160138 | -197.629416 | -197.622321 | -197.621376 | -197.659721 | 24.552 |
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 | CCCCO | 18.74523 | 1.96959 | 1.86471 | 1.3815 | 49.63 | -0.2615 | 0.0813 | 0.3428 | 669.0122 | 0.136722 | -233.549368 | -233.542485 | -233.54154 | -233.579515 | 23.274 |
InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3 | CCCOC | 20.12848 | 2.11047 | 2.00594 | 0.9755 | 50.27 | -0.25 | 0.0926 | 0.3426 | 647.6919 | 0.136321 | -233.542445 | -233.535569 | -233.534624 | -233.572603 | 22.785 |
InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 | CCOCC | 17.9608 | 2.23958 | 2.09578 | 0.9301 | 50.62 | -0.2483 | 0.0931 | 0.3414 | 631.0818 | 0.136152 | -233.547877 | -233.541027 | -233.540083 | -233.578016 | 22.881 |
InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3 | COCCO | 12.80895 | 2.7832 | 2.48922 | 2.2019 | 42.99 | -0.261 | 0.0821 | 0.3431 | 522.4181 | 0.113563 | -269.465281 | -269.45898 | -269.458036 | -269.494828 | 21.001 |
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 | OCCCO | 20.79686 | 2.01268 | 1.9004 | 2.7191 | 42.52 | -0.2607 | 0.0779 | 0.3386 | 618.0376 | 0.113242 | -269.468415 | -269.461727 | -269.460783 | -269.498456 | 22.005 |
InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2 | C#CC1CC1 | 15.9285 | 3.34091 | 3.17008 | 0.8635 | 48.65 | -0.2425 | 0.0503 | 0.2928 | 429.6736 | 0.090505 | -193.963318 | -193.958152 | -193.957208 | -193.990986 | 18.785 |
InChI=1S/C4H5N/c1-2-4-3-5-4/h1,4-5H,3H2/t4-/m0/s1 | C#CC1CN1 | 17.05252 | 3.4088 | 3.26202 | 1.2763 | 45.22 | -0.2422 | 0.0322 | 0.2744 | 408.3613 | 0.079399 | -210.001565 | -209.996559 | -209.995615 | -210.029132 | 17.704 |
InChI=1S/C4H4O/c1-2-4-3-5-4/h1,4H,3H2/t4-/m0/s1 | C#CC1CO1 | 18.6968 | 3.40509 | 3.26056 | 1.7013 | 41.39 | -0.265 | 0.0189 | 0.2839 | 397.8388 | 0.066467 | -229.879598 | -229.87469 | -229.873746 | -229.907107 | 16.924 |
InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2 | N#CC1CC1 | 15.97776 | 3.43771 | 3.25625 | 4.1966 | 43.5 | -0.2931 | 0.0289 | 0.322 | 407.3682 | 0.080403 | -210.071468 | -210.066701 | -210.065757 | -210.098937 | 16.544 |
InChI=1S/C3H4N2/c4-1-3-2-5-3/h3,5H,2H2/t3-/m0/s1 | N#CC1CN1 | 17.10357 | 3.50921 | 3.35299 | 2.8377 | 40.21 | -0.2775 | 0.0076 | 0.2851 | 386.5557 | 0.069125 | -226.107205 | -226.102575 | -226.10163 | -226.134578 | 15.572 |
InChI=1S/C3H3NO/c4-1-3-2-5-3/h3H,2H2/t3-/m0/s1 | N#CC1CO1 | 18.70863 | 3.50788 | 3.35304 | 3.6533 | 36.45 | -0.3077 | -0.0072 | 0.3004 | 376.0875 | 0.056139 | -245.983375 | -245.978827 | -245.977883 | -246.010694 | 14.866 |
InChI=1S/C4H6O/c5-3-4-1-2-4/h3-4H,1-2H2 | O=CC1CC1 | 16.01056 | 3.17029 | 3.01951 | 3.147 | 44.1 | -0.2486 | -0.0157 | 0.2329 | 436.2586 | 0.090683 | -231.145151 | -231.140101 | -231.139157 | -231.173071 | 17.457 |
InChI=1S/C3H5NO/c5-2-3-1-4-3/h2-4H,1H2/t3-/m1/s1 | O=CC1CN1 | 12.11336 | 4.15999 | 3.92501 | 2.03 | 40.19 | -0.2639 | -0.0381 | 0.2258 | 363.3567 | 0.079887 | -247.184334 | -247.179519 | -247.178575 | -247.211988 | 16.144 |
InChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2/t3-/m0/s1 | O=CC1CO1 | 18.45912 | 3.25271 | 3.1231 | 2.3951 | 36.8 | -0.2636 | -0.0418 | 0.2217 | 402.0419 | 0.066465 | -267.060326 | -267.055484 | -267.05454 | -267.088115 | 15.818 |
InChI=1S/C3H5NO/c5-3-4-1-2-4/h3H,1-2H2 | O=CN1CC1 | 14.7497 | 3.94953 | 3.42803 | 3.2517 | 40.77 | -0.2555 | -0.0013 | 0.2542 | 383.6013 | 0.079595 | -247.192524 | -247.187626 | -247.186682 | -247.22031 | 16.197 |
InChI=1S/C5H10/c1-2-5-3-4-5/h5H,2-4H2,1H3 | CCC1CC1 | 11.92252 | 3.07744 | 2.77702 | 0.095 | 52.9 | -0.2723 | 0.0986 | 0.3709 | 514.3053 | 0.137725 | -196.40532 | -196.399392 | -196.398448 | -196.434166 | 21.364 |
InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3/t4-/m0/s1 | CCC1CO1 | 13.16352 | 3.25269 | 2.93666 | 1.7468 | 45.95 | -0.2623 | 0.0976 | 0.3599 | 471.3094 | 0.113861 | -232.328175 | -232.322501 | -232.321557 | -232.356864 | 19.579 |
InChI=1S/C4H9N/c1-2-5-3-4-5/h2-4H2,1H3 | CCN1CC1 | 12.65097 | 3.37781 | 3.01126 | 1.0617 | 50.07 | -0.2299 | 0.095 | 0.3249 | 474.34 | 0.126034 | -212.439286 | -212.433577 | -212.432633 | -212.467838 | 20.247 |
InChI=1S/C4H8O/c1-5-4-2-3-4/h4H,2-3H2,1H3 | COC1CC1 | 13.06284 | 3.49477 | 3.12333 | 1.0906 | 46.29 | -0.244 | 0.0955 | 0.3395 | 452.0432 | 0.113725 | -232.3174 | -232.311743 | -232.310798 | -232.345925 | 19.738 |
InChI=1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2 | OCC1CC1 | 12.75002 | 3.20516 | 2.88061 | 1.3201 | 46.01 | -0.2601 | 0.079 | 0.339 | 468.6229 | 0.1143 | -232.324966 | -232.319256 | -232.318312 | -232.35363 | 20.059 |
InChI=1S/C3H7NO/c5-2-3-1-4-3/h3-5H,1-2H2/t3-/m1/s1 | OCC1CN1 | 13.52261 | 3.29848 | 2.97514 | 2.9395 | 42.64 | -0.2436 | 0.0677 | 0.3113 | 445.0397 | 0.103108 | -248.364357 | -248.358808 | -248.357864 | -248.392932 | 19.038 |
InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m0/s1 | OCC1CO1 | 13.91383 | 3.41925 | 3.06432 | 1.7822 | 38.7 | -0.2641 | 0.0777 | 0.3418 | 424.287 | 0.090736 | -268.248806 | -268.243491 | -268.242547 | -268.277228 | 18.033 |
InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2 | C1CC=CC1 | 7.29736 | 7.21425 | 3.92627 | 0.1413 | 50.34 | -0.2335 | 0.0325 | 0.2661 | 375.5096 | 0.116471 | -195.226072 | -195.221411 | -195.220467 | -195.253489 | 17.052 |
InChI=1S/C3H5NO/c1-2-5-3-4-1/h3H,1-2H2 | C1CN=CO1 | 8.50694 | 8.12007 | 4.38248 | 1.6299 | 38.7 | -0.2479 | 0.0241 | 0.272 | 315.6279 | 0.081779 | -247.215049 | -247.210764 | -247.20982 | -247.242343 | 14.168 |
InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2 | C1OCC=C1 | 8.03792 | 7.90647 | 4.19499 | 1.5715 | 43.73 | -0.2303 | 0.0188 | 0.2491 | 336.0014 | 0.092218 | -231.142581 | -231.138099 | -231.137155 | -231.169932 | 15.461 |
InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2 | C1CCCC1 | 6.46711 | 6.46539 | 3.72933 | 0.001 | 52 | -0.3078 | 0.0844 | 0.3922 | 414.0869 | 0.140316 | -196.432825 | -196.427608 | -196.426663 | -196.462198 | 18.624 |
InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 | C1CCOC1 | 7.13328 | 6.90764 | 3.97481 | 1.465 | 45.06 | -0.2479 | 0.0825 | 0.3304 | 374.1439 | 0.116649 | -232.351764 | -232.346824 | -232.34588 | -232.380488 | 16.873 |
InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2 | C1COCO1 | 7.8609 | 7.51415 | 4.27374 | 1.3482 | 38.2 | -0.2572 | 0.0865 | 0.3437 | 333.797 | 0.092697 | -268.273739 | -268.269015 | -268.268071 | -268.302293 | 15.172 |
InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2/t4-,5+ | C1C2CCC12 | 9.13872 | 6.09542 | 4.76786 | 0.2527 | 48.92 | -0.2519 | 0.0987 | 0.3506 | 350.7167 | 0.116089 | -195.179738 | -195.175335 | -195.174391 | -195.206606 | 16.868 |
InChI=1S/C4H6O/c1-3-2-5-4(1)3/h3-4H,1-2H2/t3-,4-/m0/s1 | C1C2COC12 | 10.16649 | 6.4527 | 5.07931 | 1.7167 | 41.77 | -0.2337 | 0.0853 | 0.319 | 315.0958 | 0.091972 | -231.093096 | -231.088957 | -231.088013 | -231.119749 | 15.312 |
InChI=1S/C4H6O/c1-2-4-3(1)5-4/h3-4H,1-2H2/t3-,4+ | C1CC2OC12 | 9.60877 | 6.57366 | 5.00982 | 1.8518 | 41.8 | -0.2517 | 0.0951 | 0.3468 | 317.7261 | 0.091787 | -231.102112 | -231.097923 | -231.096979 | -231.128841 | 15.427 |
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) | N1C=CC=N1 | 9.66859 | 9.44683 | 4.77821 | 2.2277 | 39.17 | -0.2438 | 0.0239 | 0.2677 | 284.6224 | 0.071284 | -226.144377 | -226.140644 | -226.1397 | -226.170637 | 13.255 |
InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) | N1C=CN=N1 | 10.07849 | 9.91557 | 4.99818 | 4.2954 | 35.66 | -0.2641 | -0.0023 | 0.2618 | 266.8979 | 0.059084 | -242.180146 | -242.176561 | -242.175617 | -242.206312 | 12.248 |
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5) | N1C=NC=N1 | 10.29348 | 9.86616 | 5.03764 | 2.79 | 35.01 | -0.2705 | 0.0059 | 0.2764 | 264.8693 | 0.059902 | -242.205627 | -242.202078 | -242.201134 | -242.231775 | 11.923 |
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5) | N1C=NN=C1 | 10.04746 | 9.93509 | 4.99548 | 5.498 | 35.27 | -0.2551 | 0.0164 | 0.2715 | 266.6747 | 0.059116 | -242.196351 | -242.192733 | -242.191789 | -242.222534 | 12.36 |
InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) | N1N=CC=N1 | 10.3093 | 9.81117 | 5.02703 | 0.0597 | 35.3 | -0.2742 | -0.0055 | 0.2687 | 265.6333 | 0.059852 | -242.18601 | -242.182459 | -242.181515 | -242.212163 | 11.936 |
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H | O1C=CC=N1 | 9.8405 | 9.63861 | 4.86926 | 2.8629 | 35.74 | -0.2677 | -0.0138 | 0.2538 | 272.9362 | 0.058014 | -245.994065 | -245.9905 | -245.989556 | -246.020256 | 12.232 |
InChI=1S/C2H2N2O/c1-2-5-4-3-1/h1-2H | O1C=CN=N1 | 10.42602 | 9.84405 | 5.06334 | 3.4411 | 32.49 | -0.2862 | -0.044 | 0.2422 | 256.5774 | 0.045382 | -262.035127 | -262.031571 | -262.030627 | -262.061292 | 11.821 |
InChI=1S/C2H2N2O/c1-3-2-5-4-1/h1-2H | O1C=NC=N1 | 10.39572 | 10.14933 | 5.13552 | 1.126 | 31.56 | -0.3054 | -0.0335 | 0.2719 | 253.56 | 0.046608 | -262.056533 | -262.053124 | -262.05218 | -262.082625 | 11.003 |
InChI=1S/C2H2N2O/c1-3-4-2-5-1/h1-2H | O1C=NN=C1 | 10.38235 | 10.24473 | 5.15654 | 3.1035 | 31.41 | -0.2889 | -0.0178 | 0.2711 | 252.7276 | 0.046502 | -262.065493 | -262.06207 | -262.061126 | -262.091582 | 11.122 |
InChI=1S/CHN3O/c1-2-3-4-5-1/h1H | O1C=NN=N1 | 10.78306 | 10.41182 | 5.2971 | 2.8915 | 28.58 | -0.331 | -0.0643 | 0.2667 | 239.8863 | 0.033398 | -278.075775 | -278.072348 | -278.071404 | -278.101859 | 10.82 |
InChI=1S/C2H2N2O/c1-2-4-5-3-1/h1-2H | O1N=CC=N1 | 10.52537 | 9.76061 | 5.06429 | 3.2148 | 32.29 | -0.3213 | -0.0515 | 0.2698 | 256.8034 | 0.045873 | -262.017735 | -262.014288 | -262.013344 | -262.043855 | 11.319 |
InChI=1S/CHN3O/c1-2-4-5-3-1/h1H | O1N=CN=N1 | 10.97997 | 10.24035 | 5.29863 | 1.9641 | 28.86 | -0.3379 | -0.0815 | 0.2563 | 240.038 | 0.033459 | -278.059333 | -278.055942 | -278.054997 | -278.0854 | 10.694 |
InChI=1S/N4O/c1-2-4-5-3-1 | O1N=NN=N1 | 11.4029 | 10.6093 | 5.4959 | 0.6581 | 25.66 | -0.3671 | -0.1073 | 0.2598 | 226.0123 | 0.020349 | -294.081616 | -294.078226 | -294.077281 | -294.10766 | 10.401 |
InChI=1S/C4H5NO/c1-3-4(2)5-6/h1,6H,2H3 | CC(=NO)C#C | 8.35402 | 2.38993 | 1.87981 | 0.6411 | 54.16 | -0.2383 | -0.0315 | 0.2068 | 618.9851 | 0.081951 | -285.217962 | -285.211126 | -285.210182 | -285.248449 | 23.675 |
InChI=1S/C3H7NO2/c1-3(2-5)4-6/h5-6H,2H2,1H3 | CC(CO)=NO | 5.71908 | 2.66918 | 1.86162 | 1.9975 | 49.13 | -0.2502 | 0.0066 | 0.2567 | 639.6693 | 0.105605 | -323.58568 | -323.578268 | -323.577324 | -323.617025 | 25.106 |
InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3 | CCC(C)=NO | 6.7828 | 2.18539 | 1.85356 | 0.6759 | 56.46 | -0.239 | 0.0173 | 0.2562 | 699.8479 | 0.129195 | -287.662612 | -287.654946 | -287.654001 | -287.694375 | 26.442 |
InChI=1S/C4H7NO/c6-5-4-2-1-3-4/h6H,1-3H2 | ON=C1CCC1 | 9.1832 | 2.53155 | 2.06117 | 0.8763 | 53.48 | -0.2405 | 0.0074 | 0.2479 | 599.0421 | 0.107557 | -286.438084 | -286.4319 | -286.430956 | -286.468514 | 21.872 |
InChI=1S/C3H6N2O/c6-5-3-1-4-2-3/h4,6H,1-2H2 | ON=C1CNC1 | 9.72664 | 2.54748 | 2.08411 | 1.2383 | 49.95 | -0.23 | 0.0026 | 0.2326 | 576.9778 | 0.096619 | -302.472397 | -302.466506 | -302.465561 | -302.501719 | 20.934 |
InChI=1S/C3H5NO2/c5-4-3-1-6-2-3/h5H,1-2H2 | ON=C1COC1 | 10.19354 | 2.53906 | 2.08688 | 1.1556 | 46.34 | -0.2498 | -0.0046 | 0.2452 | 562.026 | 0.084017 | -322.351046 | -322.345309 | -322.344365 | -322.380266 | 19.932 |
InChI=1S/CF4/c2-1(3,4)5 | FC(F)(F)F | 5.71326 | 5.71279 | 5.71267 | 0.0003 | 15.93 | -0.4286 | 0.1935 | 0.6221 | 279.3208 | 0.017147 | -437.484875 | -437.480956 | -437.480011 | -437.512059 | 12.639 |
InChI=1S/C3H5N2O/c4-3-5-1-2-6-3/h1-5H/t3-/m1/s1 | N=C1NC=CO1 | 9.03286 | 3.98056 | 2.76298 | 3.2823 | 44.74 | -0.1947 | 0.0288 | 0.2235 | 443.1895 | 0.074595 | -301.367422 | -301.362374 | -301.36143 | -301.395667 | 18.338 |
InChI=1S/C3H4NO2/c4-3-5-1-2-6-3/h1-4H | N=C1OC=CO1 | 9.19863 | 4.12641 | 2.84857 | 3.6351 | 40.77 | -0.2262 | 0.0118 | 0.238 | 424.2581 | 0.062567 | -321.236907 | -321.232405 | -321.231461 | -321.264644 | 16.38 |
InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6) | O=C1NC=CN1 | 9.01341 | 3.89637 | 2.72039 | 3.6997 | 43.39 | -0.1951 | 0.0406 | 0.2357 | 444.2644 | 0.075511 | -301.405558 | -301.400597 | -301.399653 | -301.433583 | 18.314 |
InChI=1S/C3H3NO2/c5-3-4-1-2-6-3/h1-2H,(H,4,5) | O=C1NC=CO1 | 9.20111 | 4.03528 | 2.80507 | 4.6537 | 39.72 | -0.2215 | 0.0207 | 0.2422 | 425.4583 | 0.063077 | -321.276274 | -321.271636 | -321.270692 | -321.3041 | 16.761 |
InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H | O=C1OC=CO1 | 9.39188 | 4.18355 | 2.8943 | 4.4195 | 36.02 | -0.253 | 0.0027 | 0.2556 | 406.9334 | 0.050756 | -341.145624 | -341.141349 | -341.140405 | -341.173218 | 15.099 |
InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3 | CC1=CC=CN1 | 8.61149 | 3.43237 | 2.49228 | 1.9162 | 55.77 | -0.1934 | 0.0496 | 0.243 | 523.1127 | 0.109918 | -249.397368 | -249.391707 | -249.390763 | -249.42627 | 20.832 |
InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 | CC1=CC=CO1 | 8.84271 | 3.54533 | 2.57115 | 0.5222 | 51.86 | -0.2124 | 0.0239 | 0.2363 | 501.9826 | 0.097415 | -269.267574 | -269.262222 | -269.261277 | -269.2962 | 19.38 |
InChI=1S/C4H5NO/c1-4-2-5-3-6-4/h2-3H,1H3 | CC1=CN=CO1 | 9.35773 | 3.58145 | 2.6326 | 2.0636 | 47.63 | -0.2364 | 0.0066 | 0.243 | 481.0455 | 0.086244 | -285.328258 | -285.323118 | -285.322174 | -285.356714 | 18.024 |
InChI=1S/C4H5NO/c1-4-5-2-3-6-4/h2-3H,1H3 | CC1=NC=CO1 | 9.16324 | 3.7188 | 2.68951 | 1.3368 | 47.52 | -0.2371 | 0.0082 | 0.2453 | 474.9666 | 0.086046 | -285.330157 | -285.32495 | -285.324006 | -285.358812 | 18.156 |
InChI=1S/C4H6N2/c5-4-2-1-3-6-4/h1-3,6H,5H2 | NC1=CC=CN1 | 8.80085 | 3.53327 | 2.54719 | 1.5102 | 51.62 | -0.185 | 0.0556 | 0.2406 | 495.5949 | 0.099063 | -265.441614 | -265.436072 | -265.435128 | -265.470365 | 20.507 |
InChI=1S/C4H5NO/c5-4-2-1-3-6-4/h1-3H,5H2 | NC1=CC=CO1 | 9.03471 | 3.7 | 2.63327 | 1.5774 | 48.3 | -0.1844 | 0.0397 | 0.2241 | 472.7151 | 0.086472 | -285.313612 | -285.308395 | -285.307451 | -285.341898 | 19.374 |
InChI=1S/C3H4N2O/c4-3-1-5-2-6-3/h1-2H,4H2 | NC1=CN=CO1 | 9.58198 | 3.73874 | 2.69846 | 2.9659 | 44.3 | -0.2049 | 0.0202 | 0.2251 | 451.8468 | 0.075243 | -301.373496 | -301.368495 | -301.36755 | -301.401649 | 18 |
InChI=1S/C3H4N2O/c4-3-5-1-2-6-3/h1-2H,(H2,4,5) | NC1=NC=CO1 | 9.35884 | 3.9125 | 2.76625 | 1.8589 | 43.86 | -0.2088 | 0.0284 | 0.2373 | 444.8744 | 0.075481 | -301.381127 | -301.376265 | -301.375321 | -301.409022 | 17.958 |
InChI=1S/C4H5NO/c6-4-2-1-3-5-4/h1-3,5-6H | OC1=CC=CN1 | 8.91138 | 3.62931 | 2.57898 | 0.9982 | 47.38 | -0.1814 | 0.0635 | 0.2449 | 474.5019 | 0.0864 | -285.320198 | -285.314886 | -285.313942 | -285.348469 | 19.901 |
InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h1-2,6H,(H,4,5) | OC1=CN=CN1 | 9.43187 | 3.67479 | 2.64447 | 2.938 | 43.45 | -0.2022 | 0.0448 | 0.247 | 453.0651 | 0.075256 | -301.377995 | -301.372972 | -301.372028 | -301.40609 | 18.316 |
InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6) | OC1=NC=CN1 | 9.27499 | 3.84435 | 2.71784 | 2.18 | 43.23 | -0.2051 | 0.0505 | 0.2555 | 445.8144 | 0.075677 | -301.389192 | -301.38437 | -301.383426 | -301.417032 | 18.016 |