Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![2-[2-(Azidomethyl)-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid 分子结构式](/api/mol/11427809/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)O)c(CN=[N+]=[N-])c1
- InChIKey
- LFITZONNUIWHPH-UHFFFAOYSA-N
- 分子式
- C13H10F3N5O3
- 平均分子量
- 341.25 g/mol
- 单同位素质量
- 341.07357368
COMPUTED
结构计算性质
- XLogP
- 3.5
- 极性表面积
- 78.7 Ų
- 氢键供体
- 1
- 氢键受体
- 9
- 可旋转键
- 5
- 重原子
- 24
- 形式电荷
- 0
- 复杂度
- 512
物化、安全与法规信息正在同步。
ALIASES
名称与别名
LFITZONNUIWHPH-UHFFFAOYSA-N2-[2-(azidomethyl)-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid
REACTIONS
相关反应
Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 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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