27R
概要
| 表記: | [2-amino-3-(4-bromobenzoyl)phenyl]acetic acid |
| 別名: | Bromfenac |
| 組成式: | C15 H12 Br N O3 |
| 電荷: | 0 |
| 化学式量: | 334.165 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-amino-3-(4-bromobenzoyl)phenyl]acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[2-azanyl-3-(4-bromophenyl)carbonyl-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 | O=C(c1ccc(Br)cc1)c2cccc(c2N)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) |
| InChIKey | InChI | 1.03 | ZBPLOVFIXSTCRZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1c(CC(O)=O)cccc1C(=O)c2ccc(Br)cc2 |
| SMILES | CACTVS | 3.385 | Nc1c(CC(O)=O)cccc1C(=O)c2ccc(Br)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1)C(=O)c2ccc(cc2)Br)N)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1)C(=O)c2ccc(cc2)Br)N)CC(=O)O |
