2-(6-methoxy-2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetic acid

• ChemBase ID: 119985
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: n1(c2c(c(=O)cc1C)cc(cc2)OC)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(=O)cc(n2CC(=O)O)C
• InChI: InChI=1S/C13H13NO4/c1-8-5-12(15)10-6-9(18-2)3-4-11(10)14(8)7-13(16)17/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: XJUAIFFBQDZMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetic acid
• IUPAC Traditional name: (6-methoxy-2-methyl-4-oxoquinolin-1-yl)acetic acid
• Synonyms: 2-(6-methoxy-2-methyl-4-oxoquinolin-1(4H)-yl)acetic acid

Database IDs

• PubChem SID: 162108107
• PubChem CID: 33779113

CALCULATED PROPERTIES

• Acid pKa: 3.8409812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35466638
• LogD (pH = 7.4): -1.9349756
• Log P: 1.3082471
• Molar Refractivity: 67.6204 cm^3
• Polarizability: 24.665735 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