7NS
概要
| 表記: | [3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid |
| 組成式: | C10 H13 B Br N O |
| 電荷: | 0 |
| 化学式量: | 253.931 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 | [3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid |
| OpenEye OEToolkits | 2.0.6 | (3-bromanyl-5-pyrrolidin-1-yl-phenyl)borinic 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 | Brc1cc(BO)cc(c1)N2CCCC2 |
| InChI | InChI | 1.03 | InChI=1S/C10H13BBrNO/c12-9-5-8(11-14)6-10(7-9)13-3-1-2-4-13/h5-7,11,14H,1-4H2 |
| InChIKey | InChI | 1.03 | NSKSGJKZESIODM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OBc1cc(Br)cc(c1)N2CCCC2 |
| SMILES | CACTVS | 3.385 | OBc1cc(Br)cc(c1)N2CCCC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | B(c1cc(cc(c1)Br)N2CCCC2)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | B(c1cc(cc(c1)Br)N2CCCC2)O |
