Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
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IDENTITY
结构与身份
- 标准SMILES
- Cn1nccc1-c1csc(C(=O)O)c1
- InChIKey
- KBABLYLTOIYKQG-UHFFFAOYSA-N
- 分子式
- C9H8N2O2S
- 平均分子量
- 208.24 g/mol
- 单同位素质量
- 208.03064868
COMPUTED
结构计算性质
- XLogP
- 1.4
- 极性表面积
- 83.4 Ų
- 氢键供体
- 1
- 氢键受体
- 4
- 可旋转键
- 2
- 重原子
- 14
- 形式电荷
- 0
- 复杂度
- 237
ALIASES
名称与别名
4-(1-methyl-1H-pyrazol-5-yl)-2-thiophenecarboxylic Acid1047629-30-0SCHEMBL1529944KBABLYLTOIYKQG-UHFFFAOYSA-NDA-22975
REACTIONS
参与反应
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 (6/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 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 (7/10) · 10.1039/C8SC04228D
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