36Z
概要
| 表記: | methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate |
| 組成式: | C13 H14 N2 O3 |
| 電荷: | 0 |
| 化学式量: | 246.262 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 | methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate |
| OpenEye OEToolkits | 1.9.2 | methyl 3-azanyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate |
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(OC)c1cc(cc(N)c1)c2c(onc2C)C |
| InChI | InChI | 1.03 | InChI=1S/C13H14N2O3/c1-7-12(8(2)18-15-7)9-4-10(13(16)17-3)6-11(14)5-9/h4-6H,14H2,1-3H3 |
| InChIKey | InChI | 1.03 | CEGDWRFGPGOTIM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1cc(N)cc(c1)c2c(C)onc2C |
| SMILES | CACTVS | 3.385 | COC(=O)c1cc(N)cc(c1)c2c(C)onc2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(c(on1)C)c2cc(cc(c2)N)C(=O)OC |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(c(on1)C)c2cc(cc(c2)N)C(=O)OC |
