G30
概要
表記: | (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid |
組成式: | C11 H9 F2 N O3 |
電荷: | 0 |
化学式量: | 241.191 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 | (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid |
OpenEye OEToolkits | 1.5.0 | (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-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(Nc1cc(F)ccc1F)C2C(C(=O)O)C2 |
SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)[C@H]1C[C@H]1C(=O)Nc2cc(F)ccc2F |
SMILES | CACTVS | 3.341 | OC(=O)[CH]1C[CH]1C(=O)Nc2cc(F)ccc2F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1F)NC(=O)[C@@H]2C[C@@H]2C(=O)O)F |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1F)NC(=O)C2CC2C(=O)O)F |
InChI | InChI | 1.03 | InChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1 |
InChIKey | InChI | 1.03 | QTWGHTBKFVANGX-RQJHMYQMSA-N |