QUA
概要
| 表記: | 8-HYDROXY-4-(1-HYDROXYETHYL)QUINOLINE-2-CARBOXYLIC ACID |
| 組成式: | C12 H13 N O4 |
| 電荷: | 0 |
| 化学式量: | 235.236 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (8S)-8-hydroxy-4-[(1S)-1-hydroxyethyl]-7,8-dihydroquinoline-2-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (8S)-8-hydroxy-4-(1-hydroxyethyl)-7,8-dihydroquinoline-2-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 |
| SMILES | ACDLabs | 10.04 | O=C(O)c1nc2c(c(c1)C(O)C)C=CCC2O |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](O)c1cc(nc2[C@@H](O)CC=Cc12)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](O)c1cc(nc2[CH](O)CC=Cc12)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](c1cc(nc2c1C=CC[C@@H]2O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1cc(nc2c1C=CCC2O)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1 |
| InChIKey | InChI | 1.03 | FCGZNXGKWUHBKD-WKEGUHRASA-N |
