2-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)acetic acid

• ChemBase编号: 194595
• 分子式: C12H11NO4
• 平均质量: 233.22004
• 单一同位素质量: 233.06880784
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C12H11NO4/c1-13-9-5-3-2-4-7(9)11(16)8(12(13)17)6-10(14)15/h2-5,16H,6H2,1H3,(H,14,15)
• InChIKey: DMZQJVPEEUHKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)acetic acid
• IUPAC传统名: (4-hydroxy-1-methyl-2-oxoquinolin-3-yl)acetic acid

登记号

• PubChem SID: 164250505
• PubChem CID: 54682442

理论计算性质

• Acid pKa: 3.8826718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4050738
• LogD (pH = 7.4): -3.4615426
• Log P: 0.2275389
• 摩尔折射率: 60.9109 cm^3
• 极化性: 22.852097 Å^3
• 极化表面积: 77.84 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