2-(7-methoxy-4-oxo-1,4-dihydroquinolin-1-yl)acetic acid

• ChemBase ID: 120215
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: n1(c2c(c(=O)cc1)ccc(c2)OC)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)n(ccc2=O)CC(=O)O
• InChI: InChI=1S/C12H11NO4/c1-17-8-2-3-9-10(6-8)13(7-12(15)16)5-4-11(9)14/h2-6H,7H2,1H3,(H,15,16)
• InChIKey: MXJVHMZCTXPSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxy-4-oxo-1,4-dihydroquinolin-1-yl)acetic acid
• IUPAC Traditional name: (7-methoxy-4-oxoquinolin-1-yl)acetic acid
• Synonyms: 2-(7-methoxy-4-oxoquinolin-1(4H)-yl)acetic acid

Database IDs

• PubChem SID: 162214568
• PubChem CID: 50877308

CALCULATED PROPERTIES

• Acid pKa: 3.746325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.64788556
• LogD (pH = 7.4): -2.1800427
• Log P: 1.1061743
• Molar Refractivity: 61.8013 cm^3
• Polarizability: 22.836248 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds