2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetic acid

• ChemBase ID: 121048
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c2ccccc2nc(c1=O)C
• InChI: InChI=1S/C11H10N2O3/c1-7-11(16)13(6-10(14)15)9-5-3-2-4-8(9)12-7/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: OCMDEPZGAWWZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetic acid
• IUPAC Traditional name: (3-methyl-2-oxoquinoxalin-1-yl)acetic acid
• Synonyms: 2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetic acid

Database IDs

• PubChem SID: 162215401
• PubChem CID: 50742397

CALCULATED PROPERTIES

• Acid pKa: 3.5749717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3499689
• LogD (pH = 7.4): -2.7811153
• Log P: 0.5710046
• Molar Refractivity: 58.1551 cm^3
• Polarizability: 21.27508 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true