2-hydroxy-5-[(E)-2-(4-methylphenyl)diazen-1-yl]cyclohepta-2,4,6-trien-1-one

• ChemBase编号: 188590
• 分子式: C14H12N2O2
• 平均质量: 240.25728
• 单一同位素质量: 240.08987763
• SMILES: c1(c(=O)ccc(/N=N/c2ccc(cc2)C)cc1)O
• Canonical SMILES: Cc1ccc(cc1)/N=N/c1ccc(=O)c(cc1)O
• InChI: InChI=1S/C14H12N2O2/c1-10-2-4-11(5-3-10)15-16-12-6-8-13(17)14(18)9-7-12/h2-9H,1H3,(H,17,18)/b16-15+
• InChIKey: XXYWHJBFCHGAQK-FOCLMDBBSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-[(E)-2-(4-methylphenyl)diazen-1-yl]cyclohepta-2,4,6-trien-1-one
• IUPAC传统名: 2-hydroxy-5-[(E)-2-(4-methylphenyl)diazen-1-yl]cyclohepta-2,4,6-trien-1-one

登记号

• PubChem SID: 164244500
• PubChem CID: 5357736

理论计算性质

• Acid pKa: 10.441275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.438766
• LogD (pH = 7.4): 3.4765701
• Log P: 3.4774745
• 摩尔折射率: 75.3764 cm^3
• 极化性: 25.888577 Å^3
• 极化表面积: 62.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds