U5Q
概要
表記: | (5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid |
組成式: | C17 H13 N O3 |
電荷: | 0 |
化学式量: | 279.29 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 | (5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid |
OpenEye OEToolkits | 2.0.7 | 5-(6-methylquinolin-5-yl)-2-oxidanyl-benzoic 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 | 12.01 | O=C(O)c1cc(ccc1O)c1c(C)ccc2ncccc12 |
InChI | InChI | 1.06 | InChI=1S/C17H13NO3/c1-10-4-6-14-12(3-2-8-18-14)16(10)11-5-7-15(19)13(9-11)17(20)21/h2-9,19H,1H3,(H,20,21) |
InChIKey | InChI | 1.06 | BPSYEVVQJDPPAQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc2ncccc2c1c3ccc(O)c(c3)C(O)=O |
SMILES | CACTVS | 3.385 | Cc1ccc2ncccc2c1c3ccc(O)c(c3)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1c3ccc(c(c3)C(=O)O)O)cccn2 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1c3ccc(c(c3)C(=O)O)O)cccn2 |