Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看![4-(2,2-Dioxido-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)phenol 分子结构式](/api/mol/66747817/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- O=S1(=O)CCN2C=CC=C(c3ccc(O)cc3)C2=N1
- InChIKey
- BMPXBAIGKVYINW-UHFFFAOYSA-N
- 分子式
- C13H12N2O3S
- 平均分子量
- 276.31 g/mol
- 单同位素质量
- 276.05686342
COMPUTED
结构计算性质
- XLogP
- 1.1
- 极性表面积
- 78.4 Ų
- 氢键供体
- 1
- 氢键受体
- 4
- 可旋转键
- 1
- 重原子
- 19
- 形式电荷
- 0
- 复杂度
- 549
物化、安全与法规信息正在同步。
ALIASES
名称与别名
SCHEMBL623243BMPXBAIGKVYINW-UHFFFAOYSA-N4-(2,2-dioxido-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)phenol
REACTIONS
相关反应
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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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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