1-cyclopropyl-7-fluoro-6-hydroxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 165280
• 分子式: C13H10FNO4
• 平均质量: 263.2212032
• 单一同位素质量: 263.05938603
• SMILES: Fc1c(cc2c(c1)n(cc(c2=O)C(=O)O)C1CC1)O
• Canonical SMILES: OC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)F)O
• InChI: InChI=1S/C13H10FNO4/c14-9-4-10-7(3-11(9)16)12(17)8(13(18)19)5-15(10)6-1-2-6/h3-6,16H,1-2H2,(H,18,19)
• InChIKey: XNMDACWXMKPGAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-7-fluoro-6-hydroxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 1-cyclopropyl-7-fluoro-6-hydroxy-4-oxoquinoline-3-carboxylic acid
• 别名: 1-Cyclopropyl-1,4-dihydro-7-fluoro-6-hydroxy-4-oxo-3-quinolinecarboxylic Acid

登记号

• PubChem SID: 162259413
• PubChem CID: 71315104

理论计算性质

• Acid pKa: 5.7054405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4672127
• LogD (pH = 7.4): -0.081683345
• Log P: 1.6778066
• 摩尔折射率: 64.7363 cm^3
• 极化性: 23.657925 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

理化性质

• 溶解度: Dimethyl Sulfoxide; Hot Methanol
• 外观: Off-White Solid