MA0
概要
| 表記: | (1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM |
| 組成式: | C13 H16 N O |
| 電荷: | 1 |
| 化学式量: | 202.272 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (1R)-6-hydroxy-N-methyl-N-[(1E)-prop-2-en-1-ylidene]-2,3-dihydro-1H-inden-1-aminium |
| OpenEye OEToolkits | 1.5.0 | (E)-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-methyl-prop-2-enylidene-azanium |
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 | 10.04 | Oc1ccc2c(c1)C([N+](=C\C=C)\C)CC2 |
| InChI | InChI | 1.03 | InChI=1S/C13H15NO/c1-3-8-14(2)13-7-5-10-4-6-11(15)9-12(10)13/h3-4,6,8-9,13H,1,5,7H2,2H3/p+1/b14-8+/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | ORDHHPNCLHHGNQ-SJWLEHQBSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[N+](=C/C=C)\[C@@H]1CCc2ccc(O)cc12 |
| SMILES | CACTVS | 3.385 | C[N+](=CC=C)[CH]1CCc2ccc(O)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | C/[N+](=C\C=C)/[C@@H]1CCc2c1cc(cc2)O |
| SMILES | OpenEye OEToolkits | 1.7.5 | C[N+](=CC=C)C1CCc2c1cc(cc2)O |
