7-hydroxy-4-[4-(methylsulfamoyl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase ID: 831284
• Molecular Formular: C17H16N2O6S
• Molecular Mass: 376.38374
• Monoisotopic Mass: 376.07290724
• SMILES: S(=O)(=O)(c1ccc(C2c3c(NC(=O)C2)cc(c(c3)C(=O)O)O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)C1CC(=O)Nc2c1cc(C(=O)O)c(c2)O
• InChI: InChI=1S/C17H16N2O6S/c1-18-26(24,25)10-4-2-9(3-5-10)11-7-16(21)19-14-8-15(20)13(17(22)23)6-12(11)14/h2-6,8,11,18,20H,7H2,1H3,(H,19,21)(H,22,23)
• InChIKey: VIIFNOMUDYYPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-[4-(methylsulfamoyl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC Traditional name: 7-hydroxy-4-[4-(methylsulfamoyl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid
• Synonyms: 7-hydroxy-4-{4-[(methylamino)sulfonyl]phenyl}-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.838588
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.8360117
• LogD (pH = 7.4): -1.7203699
• Log P: 1.7711663
• Molar Refractivity: 95.1212 cm^3
• Polarizability: 36.075806 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 1.77
• LOG S: -3.45
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 3