3-(3-oxo-4-phenyl-3,4-dihydroquinoxalin-2-yl)propanoic acid

• ChemBase ID: 124223
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1nc2ccccc2n(c1=O)c1ccccc1
• InChI: InChI=1S/C17H14N2O3/c20-16(21)11-10-14-17(22)19(12-6-2-1-3-7-12)15-9-5-4-8-13(15)18-14/h1-9H,10-11H2,(H,20,21)
• InChIKey: UVNXMKDRYFFUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-oxo-4-phenyl-3,4-dihydroquinoxalin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(3-oxo-4-phenylquinoxalin-2-yl)propanoic acid
• Synonyms: 3-(3-oxo-4-phenyl-3,4-dihydroquinoxalin-2-yl)propanoic acid

Database IDs

• PubChem SID: 162218576
• PubChem CID: 19623156

CALCULATED PROPERTIES

• Acid pKa: 3.8622549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9327754
• LogD (pH = 7.4): -0.6573271
• Log P: 2.5758426
• Molar Refractivity: 82.7414 cm^3
• Polarizability: 30.803362 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true