Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看![Ethyl [3,5bis(2-hydroxyphenyl)-[1,2,4]triazol-1-yl]acetate 分子结构式](/api/mol/135914986/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CCOC(=O)Cn1nc(-c2ccccc2O)nc1-c1ccccc1O
- InChIKey
- YJKFSPXKSRMHAB-UHFFFAOYSA-N
- 分子式
- C18H17N3O4
- 平均分子量
- 339.3 g/mol
- 单同位素质量
- 339.12190603
COMPUTED
结构计算性质
- XLogP
- 3
- 极性表面积
- 97.5 Ų
- 氢键供体
- 2
- 氢键受体
- 6
- 可旋转键
- 6
- 重原子
- 25
- 形式电荷
- 0
- 复杂度
- 450
ALIASES
名称与别名
SCHEMBL21352426YJKFSPXKSRMHAB-UHFFFAOYSA-NEthyl [3,5bis(2-hydroxyphenyl)-[1,2,4]triazol-1-yl]acetate
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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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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