6,8-difluoro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 124233
• 分子式: C11H7F2NO3
• 平均质量: 239.1749864
• 单一同位素质量: 239.03939953
• SMILES: c1(c(=O)c2c(n(c1)C)c(cc(c2)F)F)C(=O)O
• Canonical SMILES: Fc1cc(F)c2c(c1)c(=O)c(cn2C)C(=O)O
• InChI: InChI=1S/C11H7F2NO3/c1-14-4-7(11(16)17)10(15)6-2-5(12)3-8(13)9(6)14/h2-4H,1H3,(H,16,17)
• InChIKey: STUPHRLIADPRPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-difluoro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
• 别名: 6,8-difluoro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

登记号

• PubChem SID: 162218586
• PubChem CID: 46397793

理论计算性质

• Acid pKa: 5.526817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3708014
• LogD (pH = 7.4): -0.21097219
• Log P: 1.6585093
• 摩尔折射率: 55.7606 cm^3
• 极化性: 19.875998 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true