Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
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IDENTITY
结构与身份
- 标准SMILES
- NC1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O
- InChIKey
- COZIJLDLJMKBRZ-UHFFFAOYSA-N
- 分子式
- C14H15F5N2O
- 平均分子量
- 322.27 g/mol
- 单同位素质量
- 322.11045392
COMPUTED
结构计算性质
- XLogP
- 2.4
- 极性表面积
- 46.3 Ų
- 氢键供体
- 1
- 氢键受体
- 7
- 可旋转键
- 2
- 重原子
- 22
- 形式电荷
- 0
- 复杂度
- 403
物化、安全与法规信息正在同步。
ALIASES
名称与别名
SCHEMBL4559699COZIJLDLJMKBRZ-UHFFFAOYSA-NSB832183-amino-6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
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Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (10/10) · 10.1039/C8SC04228D
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