4-(4-fluoro-3-methoxyphenyl)-7-hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase ID: 355750
• Molecular Formular: C17H14FNO5
• Molecular Mass: 331.2951632
• Monoisotopic Mass: 331.08560077
• SMILES: c1(cc2c(NC(=O)CC2c2cc(c(cc2)F)OC)cc1O)C(=O)O
• Canonical SMILES: COc1cc(ccc1F)C1CC(=O)Nc2c1cc(C(=O)O)c(c2)O
• InChI: InChI=1S/C17H14FNO5/c1-24-15-4-8(2-3-12(15)18)9-6-16(21)19-13-7-14(20)11(17(22)23)5-10(9)13/h2-5,7,9,20H,6H2,1H3,(H,19,21)(H,22,23)
• InChIKey: HFYBNDVQHGJSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluoro-3-methoxyphenyl)-7-hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC Traditional name: 4-(4-fluoro-3-methoxyphenyl)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid
• Synonyms: 4-(4-fluoro-3-methoxyphenyl)-7-hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.838587
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.31931925
• LogD (pH = 7.4): -0.5644062
• Log P: 2.92649
• Molar Refractivity: 84.7462 cm^3
• Polarizability: 31.14842 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.99
• LOG S: -4.17
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 3