6-hydroxy-5,8-dioxo-2-phenyl-5,8-dihydroquinoline-4-carboxylic acid

• ChemBase编号: 183216
• 分子式: C16H9NO5
• 平均质量: 295.24636
• 单一同位素质量: 295.04807239
• SMILES: c12c(nc(cc1C(=O)O)c1ccccc1)C(=O)C=C(C2=O)O
• Canonical SMILES: OC1=CC(=O)c2c(C1=O)c(cc(n2)c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H9NO5/c18-11-7-12(19)15(20)13-9(16(21)22)6-10(17-14(11)13)8-4-2-1-3-5-8/h1-7,19H,(H,21,22)
• InChIKey: TYGAOWUHMHGMMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-5,8-dioxo-2-phenyl-5,8-dihydroquinoline-4-carboxylic acid
• IUPAC传统名: 6-hydroxy-5,8-dioxo-2-phenylquinoline-4-carboxylic acid

登记号

• PubChem SID: 164239126
• PubChem CID: 825478

理论计算性质

• Acid pKa: 4.4433117
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.74071515
• LogD (pH = 7.4): -1.1661937
• Log P: 1.8344967
• 摩尔折射率: 77.6421 cm^3
• 极化性: 29.854671 Å^3
• 极化表面积: 104.56 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