3-(2-carboxyethyl)-4-hydroxy-2-methylquinoline-6-carboxylic acid

• ChemBase编号: 187072
• 分子式: C14H13NO5
• 平均质量: 275.25672
• 单一同位素质量: 275.07937252
• SMILES: c12c(c(c(nc1ccc(c2)C(=O)O)C)CCC(=O)O)O
• Canonical SMILES: OC(=O)CCc1c(C)nc2c(c1O)cc(cc2)C(=O)O
• InChI: InChI=1S/C14H13NO5/c1-7-9(3-5-12(16)17)13(18)10-6-8(14(19)20)2-4-11(10)15-7/h2,4,6H,3,5H2,1H3,(H,15,18)(H,16,17)(H,19,20)
• InChIKey: XITMHTOADOFJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-carboxyethyl)-4-hydroxy-2-methylquinoline-6-carboxylic acid
• IUPAC传统名: 3-(2-carboxyethyl)-4-hydroxy-2-methylquinoline-6-carboxylic acid

登记号

• PubChem SID: 164242982
• PubChem CID: 768512

理论计算性质

• Acid pKa: 3.5914047
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5660785
• LogD (pH = 7.4): -4.7348814
• Log P: 1.3649243
• 摩尔折射率: 69.7165 cm^3
• 极化性: 27.70055 Å^3
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 4
• 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