LUR
概要
| 表記: | {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid |
| 別名: | Lumiracoxib |
| 組成式: | C15 H13 Cl F N O2 |
| 電荷: | 0 |
| 化学式量: | 293.721 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-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[2-[(2-chloranyl-6-fluoranyl-phenyl)amino]-5-methyl-phenyl]ethanoic 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 | Clc2cccc(F)c2Nc1ccc(cc1CC(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20) |
| InChIKey | InChI | 1.03 | KHPKQFYUPIUARC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1 |
| SMILES | CACTVS | 3.370 | Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)F |
