S9M
概要
| 表記: | 2,4-difluoro-6-[(3S)-pyrazolidin-3-yl]phenol |
| 組成式: | C9 H10 F2 N2 O |
| 電荷: | 0 |
| 化学式量: | 200.185 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-6-[(3S)-pyrazolidin-3-yl]phenol |
| OpenEye OEToolkits | 2.0.7 | 2,4-bis(fluoranyl)-6-[(3~{R})-pyrazolidin-3-yl]phenol |
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 | C2(c1c(O)c(cc(c1)F)F)NNCC2 |
| InChI | InChI | 1.03 | InChI=1S/C9H10F2N2O/c10-5-3-6(8-1-2-12-13-8)9(14)7(11)4-5/h3-4,8,12-14H,1-2H2 |
| InChIKey | InChI | 1.03 | OZEHKQMLTPTKCZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1c(F)cc(F)cc1[C@H]2CCNN2 |
| SMILES | CACTVS | 3.385 | Oc1c(F)cc(F)cc1[CH]2CCNN2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(c(c1[C@H]2CCNN2)O)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(c(c1C2CCNN2)O)F)F |
