8-chloro-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 124162
• 分子式: C12H10ClNO3
• 平均质量: 251.6657
• 单一同位素质量: 251.03492087
• SMILES: c1(c(=O)c2c(n(c1)CC)c(Cl)ccc2)C(=O)O
• Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2c1c(Cl)ccc2
• InChI: InChI=1S/C12H10ClNO3/c1-2-14-6-8(12(16)17)11(15)7-4-3-5-9(13)10(7)14/h3-6H,2H2,1H3,(H,16,17)
• InChIKey: IYRPUFPMXWKUFD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218515
• PubChem CID: 304611

理论计算性质

• Acid pKa: 5.916313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.19305
• LogD (pH = 7.4): 0.8401319
• Log P: 2.3339581
• 摩尔折射率: 64.8812 cm^3
• 极化性: 24.046003 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true