B06
概要
| 表記: | 3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid |
| 組成式: | C16 H10 F3 N O3 |
| 電荷: | 0 |
| 化学式量: | 321.251 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.5 | 3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C16H10F3NO3/c17-16(18,19)10-4-2-5-11(7-10)20-8-9-3-1-6-12(15(22)23)13(9)14(20)21/h1-7H,8H2,(H,22,23) |
| InChIKey | InChI | 1.03 | UXSWDXQOTCKQJK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cccc2CN(C(=O)c12)c3cccc(c3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC(=O)c1cccc2CN(C(=O)c12)c3cccc(c3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1cc(cc(c1)N2Cc3cccc(c3C2=O)C(=O)O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1cc(cc(c1)N2Cc3cccc(c3C2=O)C(=O)O)C(F)(F)F |
