Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
查看![Ethyl 2-[6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate 分子结构式](/api/mol/76545463/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CCOC(=O)Cc1ccc(-c2ccc(C(CC)(CC)c3ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)c(C)c3)cc2C)nc1
- InChIKey
- KLHCLZMVERCQLB-UHFFFAOYSA-N
- 分子式
- C33H35F6NO3
- 平均分子量
- 607.6 g/mol
- 单同位素质量
- 607.25211295
COMPUTED
结构计算性质
- XLogP
- 9.1
- 极性表面积
- 59.4 Ų
- 氢键供体
- 1
- 氢键受体
- 10
- 可旋转键
- 11
- 重原子
- 43
- 形式电荷
- 0
- 复杂度
- 917
ALIASES
名称与别名
SCHEMBL1525438
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D
查看