3-(6-methoxy-4-oxo-1,4-dihydroquinolin-1-yl)propanoic acid

• ChemBase ID: 120246
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c12c(n(ccc1=O)CCC(=O)O)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)ccn2CCC(=O)O
• InChI: InChI=1S/C13H13NO4/c1-18-9-2-3-11-10(8-9)12(15)4-6-14(11)7-5-13(16)17/h2-4,6,8H,5,7H2,1H3,(H,16,17)
• InChIKey: OAEZUKFVHKCIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxy-4-oxo-1,4-dihydroquinolin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(6-methoxy-4-oxoquinolin-1-yl)propanoic acid
• Synonyms: 3-(6-methoxy-4-oxoquinolin-1(4H)-yl)propanoic acid

Database IDs

• PubChem SID: 162214599
• PubChem CID: 53264252

CALCULATED PROPERTIES

• Acid pKa: 3.8054695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4372225
• LogD (pH = 7.4): -1.9538765
• Log P: 1.1242045
• Molar Refractivity: 66.5007 cm^3
• Polarizability: 24.666414 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds