BFS
概要
表記: | N-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO SALICYLAMIDE |
組成式: | C15 H13 Br F N O2 |
電荷: | 0 |
化学式量: | 338.172 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 | N-[(1R)-1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide |
OpenEye OEToolkits | 1.5.0 | N-[(1R)-1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxy-benzamide |
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 | Brc1ccc(cc1)C(NC(=O)c2cc(F)ccc2O)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](NC(=O)c1cc(F)ccc1O)c2ccc(Br)cc2 |
SMILES | CACTVS | 3.341 | C[CH](NC(=O)c1cc(F)ccc1O)c2ccc(Br)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H](c1ccc(cc1)Br)NC(=O)c2cc(ccc2O)F |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1ccc(cc1)Br)NC(=O)c2cc(ccc2O)F |
InChI | InChI | 1.03 | InChI=1S/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m1/s1 |
InChIKey | InChI | 1.03 | KFTNEILVDDUXGR-SECBINFHSA-N |