8-fluoro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 123563
• 分子式: C11H8FNO3
• 平均质量: 221.1845232
• 单一同位素质量: 221.04882134
• SMILES: c1(c(=O)c2c(n(c1)C)c(F)ccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cn(C)c2c(c1=O)cccc2F
• InChI: InChI=1S/C11H8FNO3/c1-13-5-7(11(15)16)10(14)6-3-2-4-8(12)9(6)13/h2-5H,1H3,(H,15,16)
• InChIKey: QEMQKQOTFGVUFG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217916
• PubChem CID: 33779181

理论计算性质

• Acid pKa: 5.796399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3382318
• LogD (pH = 7.4): -0.093358934
• Log P: 1.5158074
• 摩尔折射率: 55.5442 cm^3
• 极化性: 20.051283 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