2-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)acetic acid

• ChemBase ID: 180751
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C11H9NO4/c13-9(14)5-7-10(15)6-3-1-2-4-8(6)12-11(7)16/h1-4H,5H2,(H,13,14)(H2,12,15,16)
• InChIKey: PYXNSMSPALGSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)acetic acid
• IUPAC Traditional name: (4-hydroxy-2-oxo-1H-quinolin-3-yl)acetic acid

Database IDs

• PubChem SID: 164236661
• PubChem CID: 54678197

CALCULATED PROPERTIES

• Acid pKa: 3.7879894
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3611329
• LogD (pH = 7.4): -3.3863463
• Log P: 0.36347282
• Molar Refractivity: 57.795 cm^3
• Polarizability: 21.025198 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds