Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![[1-(2-Chloro-4-ethanesulfonyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid methyl ester 分子结构式](/api/mol/67219537/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CCS(=O)(=O)c1ccc(Cn2c(C)c(CC(=O)OC)c3cccnc32)c(Cl)c1
- InChIKey
- PDVAWEYTDOOVMS-UHFFFAOYSA-N
- 分子式
- C20H21ClN2O4S
- 平均分子量
- 420.9 g/mol
- 单同位素质量
- 420.091056
COMPUTED
结构计算性质
- XLogP
- 3.3
- 极性表面积
- 86.6 Ų
- 氢键供体
- 0
- 氢键受体
- 5
- 可旋转键
- 7
- 重原子
- 28
- 形式电荷
- 0
- 复杂度
- 653
ALIASES
名称与别名
SCHEMBL1940912PDVAWEYTDOOVMS-UHFFFAOYSA-N[1-(2-Chloro-4-ethanesulfonyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid methyl ester
REACTIONS
相关反应
Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
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