PW1
概要
| 表記: | [2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium |
| 組成式: | C13 H12 F2 N O |
| 電荷: | 1 |
| 化学式量: | 236.237 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 | (2,4-difluoro-3-phenoxyphenyl)methanaminium |
| OpenEye OEToolkits | 1.9.2 | [2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium |
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 | Fc2c(ccc(F)c2Oc1ccccc1)C[NH3+] |
| InChI | InChI | 1.03 | InChI=1S/C13H11F2NO/c14-11-7-6-9(8-16)12(15)13(11)17-10-4-2-1-3-5-10/h1-7H,8,16H2/p+1 |
| InChIKey | InChI | 1.03 | OPHNCLQYKIKHON-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | [NH3+]Cc1ccc(F)c(Oc2ccccc2)c1F |
| SMILES | CACTVS | 3.385 | [NH3+]Cc1ccc(F)c(Oc2ccccc2)c1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)Oc2c(ccc(c2F)C[NH3+])F |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)Oc2c(ccc(c2F)C[NH3+])F |
