DY5
概要
| 表記: | (2~{S})-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one |
| 組成式: | C11 H8 F3 N O4 |
| 電荷: | 0 |
| 化学式量: | 275.181 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 | 2.0.6 | (2~{S})-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one |
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/C11H8F3NO4/c1-5-2-3-7-9(10(5)15(17)18)6(16)4-8(19-7)11(12,13)14/h2-3,8H,4H2,1H3/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | KKSLSIQCLLMHCM-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc2O[C@@H](CC(=O)c2c1[N+]([O-])=O)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Cc1ccc2O[CH](CC(=O)c2c1[N+]([O-])=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc2c(c1[N+](=O)[O-])C(=O)C[C@H](O2)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc2c(c1[N+](=O)[O-])C(=O)CC(O2)C(F)(F)F |
