uspto-grants-2014_11 · 10.6084/m9.figshare.5104873.v1 · US08895566B2
查看![(5R,7R)-4-chloro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl 4-nitrobenzoate 分子结构式](/api/mol/86651804/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- C[C@@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)c2ncnc(Cl)c21
- InChIKey
- DFBFFWDULSPTCB-LDYMZIIASA-N
- 分子式
- C15H12ClN3O4
- 平均分子量
- 333.72 g/mol
- 单同位素质量
- 333.0516336
COMPUTED
结构计算性质
- XLogP
- 3.1
- 极性表面积
- 97.9 Ų
- 氢键供体
- 0
- 氢键受体
- 6
- 可旋转键
- 3
- 重原子
- 23
- 形式电荷
- 0
- 复杂度
- 464
ALIASES
名称与别名
SCHEMBL2515505DFBFFWDULSPTCB-LDYMZIIASA-N(5R,7R)-4-chloro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl 4-nitrobenzoate
REACTIONS
参与反应
uspto-grants-2014_11 · 10.6084/m9.figshare.5104873.v1 · US08895566B2
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