HCID18464801

2-Methyl-5-(1H-tetrazol-1-yl)benzoic Acid

2-methyl-5-(tetrazol-1-yl)benzoic acid

C9H8N4O2204.19 g/mol

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IDENTITY

结构与身份

标准SMILES: Cc1ccc(-n2cnnn2)cc1C(=O)O
InChIKey: JZDOMXGVLCXKOJ-UHFFFAOYSA-N
分子式: C9H8N4O2
平均分子量: 204.19 g/mol
单同位素质量: 204.06472551

COMPUTED

结构计算性质

已同步

XLogP: 1.1
极性表面积: 80.9 Å²
氢键供体: 1
氢键受体: 5
可旋转键: 2
重原子: 15
形式电荷: 0
复杂度: 248

ALIASES

名称与别名

共 8 条

2-Methyl-5-(1H-tetrazol-1-yl)benzoic Acid370560-58-02-methyl-5-(tetrazol-1-yl)benzoic acidSCHEMBL6990234JZDOMXGVLCXKOJ-UHFFFAOYSA-NAKOS0129643342-Methyl-5-(1H-tetrazol-1-yl)benzoicacidH36502

REACTIONS

参与反应

10 条

uspto-grants-2001_04 · 10.6084/m9.figshare.5104873.v1 · US06211199B1

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uspto-grants-2001_04 · 10.6084/m9.figshare.5104873.v1 · US06211199B1

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uspto-grants-1999_01 · 10.6084/m9.figshare.5104873.v1 · US05861417

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uspto-grants-2001_02 · 10.6084/m9.figshare.5104873.v1 · US06194406B1

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uspto-grants-2001_02 · 10.6084/m9.figshare.5104873.v1 · US06194406B1

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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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Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D

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