VZN
概要
| 表記: | {6-[(3-hydroxy-2-methylphenoxy)methyl]pyridin-2-yl}methyl nitrate |
| 組成式: | C14 H14 N2 O5 |
| 電荷: | 0 |
| 化学式量: | 290.271 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 | {6-[(3-hydroxy-2-methylphenoxy)methyl]pyridin-2-yl}methyl nitrate |
| OpenEye OEToolkits | 2.0.7 | [6-[(2-methyl-3-oxidanyl-phenoxy)methyl]pyridin-2-yl]methyl nitrate |
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 | Oc1cccc(OCc2cccc(CO[N+]([O-])=O)n2)c1C |
| InChI | InChI | 1.06 | InChI=1S/C14H14N2O5/c1-10-13(17)6-3-7-14(10)20-8-11-4-2-5-12(15-11)9-21-16(18)19/h2-7,17H,8-9H2,1H3 |
| InChIKey | InChI | 1.06 | HATXSLFGYGTJIL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(O)cccc1OCc2cccc(CO[N+]([O-])=O)n2 |
| SMILES | CACTVS | 3.385 | Cc1c(O)cccc1OCc2cccc(CO[N+]([O-])=O)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cccc1OCc2cccc(n2)CO[N+](=O)[O-])O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cccc1OCc2cccc(n2)CO[N+](=O)[O-])O |
