3-(1,3-dimethyl-2-oxo-1,2-dihydroquinoxalin-6-yl)propanoic acid

• ChemBase ID: 125030
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(c(=O)c(nc2c1ccc(c2)CCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)nc(c(=O)n2C)C
• InChI: InChI=1S/C13H14N2O3/c1-8-13(18)15(2)11-5-3-9(4-6-12(16)17)7-10(11)14-8/h3,5,7H,4,6H2,1-2H3,(H,16,17)
• InChIKey: PFALMQVOXOIMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dimethyl-2-oxo-1,2-dihydroquinoxalin-6-yl)propanoic acid
• IUPAC Traditional name: 3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoic acid
• Synonyms: 3-(1,3-dimethyl-2-oxo-1,2-dihydroquinoxalin-6-yl)propanoic acid

Database IDs

• PubChem SID: 162219383
• PubChem CID: 56723855

CALCULATED PROPERTIES

• Acid pKa: 3.9800107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35392118
• LogD (pH = 7.4): -1.9954123
• Log P: 1.1753383
• Molar Refractivity: 67.9791 cm^3
• Polarizability: 24.934027 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true