2XD
概要
| 表記: | (2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one |
| 組成式: | C15 H15 N3 O2 |
| 電荷: | 0 |
| 化学式量: | 269.299 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 | (2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one |
| OpenEye OEToolkits | 1.7.6 | (E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one |
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 | O=C(c1ccccc1O)\C=C\N3CCc2cnnc2C3 |
| InChI | InChI | 1.03 | InChI=1S/C15H15N3O2/c19-14-4-2-1-3-12(14)15(20)6-8-18-7-5-11-9-16-17-13(11)10-18/h1-4,6,8-9,19H,5,7,10H2,(H,16,17)/b8-6+ |
| InChIKey | InChI | 1.03 | JCKBNTULKLTRHY-SOFGYWHQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccccc1C(=O)/C=C/N2CCc3c[nH]nc3C2 |
| SMILES | CACTVS | 3.385 | Oc1ccccc1C(=O)C=CN2CCc3c[nH]nc3C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C(=O)/C=C/N2CCc3c[nH]nc3C2)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C(=O)C=CN2CCc3c[nH]nc3C2)O |
