Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D
查看![2-Ethyl-3-{5-[4-[(1-methylethyl)oxy]-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl}benzaldehyde 分子结构式](/api/mol/57522700/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CCc1c(C=O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
- InChIKey
- ONLRDUPLIJGZGO-UHFFFAOYSA-N
- 分子式
- C21H19F3N2O2S
- 平均分子量
- 420.4 g/mol
- 单同位素质量
- 420.11193351
COMPUTED
结构计算性质
- XLogP
- 6
- 极性表面积
- 80.3 Ų
- 氢键供体
- 0
- 氢键受体
- 8
- 可旋转键
- 6
- 重原子
- 29
- 形式电荷
- 0
- 复杂度
- 549
ALIASES
名称与别名
2-ethyl-3-{5-[4-[(1-methylethyl)oxy]-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl}benzaldehydeSCHEMBL1293425
REACTIONS
