YKN
概要
| 表記: | 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE |
| 組成式: | C13 H9 F2 N3 O S |
| 電荷: | 0 |
| 化学式量: | 293.292 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 2-{difluoro[(4-methylpyrimidin-2-yl)sulfanyl]methyl}-1,3-benzoxazole |
| OpenEye OEToolkits | 1.7.2 | 2-[bis(fluoranyl)-(4-methylpyrimidin-2-yl)sulfanyl-methyl]-1,3-benzoxazole |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | FC(F)(Sc1nc(ccn1)C)c2nc3ccccc3o2 |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccnc(SC(F)(F)c2oc3ccccc3n2)n1 |
| SMILES | CACTVS | 3.370 | Cc1ccnc(SC(F)(F)c2oc3ccccc3n2)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1ccnc(n1)SC(c2nc3ccccc3o2)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1ccnc(n1)SC(c2nc3ccccc3o2)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C13H9F2N3OS/c1-8-6-7-16-12(17-8)20-13(14,15)11-18-9-4-2-3-5-10(9)19-11/h2-7H,1H3 |
| InChIKey | InChI | 1.03 | VJAIXDQDRKEAAZ-UHFFFAOYSA-N |
