NB6
概要
表記: | 2-(3-bromophenyl)-N-(4-methylpyridin-3-yl)acetamide |
組成式: | C14 H13 Br N2 O |
電荷: | 0 |
化学式量: | 305.17 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-(3-bromophenyl)-N-(4-methylpyridin-3-yl)acetamide |
OpenEye OEToolkits | 2.0.7 | 2-(3-bromophenyl)-~{N}-(4-methylpyridin-3-yl)ethanamide |
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(Nc1cnccc1C)Cc1cccc(Br)c1 |
InChI | InChI | 1.06 | InChI=1S/C14H13BrN2O/c1-10-5-6-16-9-13(10)17-14(18)8-11-3-2-4-12(15)7-11/h2-7,9H,8H2,1H3,(H,17,18) |
InChIKey | InChI | 1.06 | ZTLMWKAKNVXEJW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccncc1NC(=O)Cc2cccc(Br)c2 |
SMILES | CACTVS | 3.385 | Cc1ccncc1NC(=O)Cc2cccc(Br)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccncc1NC(=O)Cc2cccc(c2)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccncc1NC(=O)Cc2cccc(c2)Br |