3,4-dihydroxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 181687
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)O
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1O)O
• InChI: InChI=1S/C9H7NO3/c11-7-5-3-1-2-4-6(5)10-9(13)8(7)12/h1-4,12H,(H2,10,11,13)
• InChIKey: MJORMRFQFZHIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3,4-dihydroxy-1H-quinolin-2-one

Database IDs

• PubChem SID: 164237597
• PubChem CID: 54677846

CALCULATED PROPERTIES

• Acid pKa: 6.0603075
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.4912351
• LogD (pH = 7.4): -0.7589487
• Log P: 0.5967711
• Molar Refractivity: 49.1389 cm^3
• Polarizability: 17.41152 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds