3-(1-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)propanoic acid

• ChemBase ID: 124900
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: n1(c(=O)c(=O)[nH]c2c1ccc(c2)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)[nH]c(=O)c(=O)n2C
• InChI: InChI=1S/C12H12N2O4/c1-14-9-4-2-7(3-5-10(15)16)6-8(9)13-11(17)12(14)18/h2,4,6H,3,5H2,1H3,(H,13,17)(H,15,16)
• InChIKey: SWKLFMVMSVPPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)propanoic acid
• IUPAC Traditional name: 3-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)propanoic acid
• Synonyms: 3-(1-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)propanoic acid

Database IDs

• PubChem SID: 162219253
• PubChem CID: 50895869

CALCULATED PROPERTIES

• Acid pKa: 3.891449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0359533
• LogD (pH = 7.4): -2.6403544
• Log P: 0.57798946
• Molar Refractivity: 63.9597 cm^3
• Polarizability: 23.64795 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true