4-hydroxy-2-methyl-3-(prop-2-en-1-yl)quinoline-6-carboxylic acid

• ChemBase编号: 187497
• 分子式: C14H13NO3
• 平均质量: 243.25792
• 单一同位素质量: 243.08954328
• SMILES: c12c(c(c(nc1ccc(c2)C(=O)O)C)CC=C)O
• Canonical SMILES: C=CCc1c(C)nc2c(c1O)cc(cc2)C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-3-4-10-8(2)15-12-6-5-9(14(17)18)7-11(12)13(10)16/h3,5-7H,1,4H2,2H3,(H,15,16)(H,17,18)
• InChIKey: WHQPHLFUQUQLHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-3-(prop-2-en-1-yl)quinoline-6-carboxylic acid
• IUPAC传统名: 4-hydroxy-2-methyl-3-(prop-2-en-1-yl)quinoline-6-carboxylic acid

登记号

• PubChem SID: 164243407
• PubChem CID: 768488

理论计算性质

• Acid pKa: 4.130977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2642481
• LogD (pH = 7.4): -0.4069464
• Log P: 2.4684558
• 摩尔折射率: 68.0952 cm^3
• 极化性: 26.913143 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 3
• 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