2-(2-oxo-5-phenyl-1,2-dihydropyrazin-1-yl)acetic acid

• ChemBase ID: 122830
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: n1(cc(ncc1=O)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(ncc1=O)c1ccccc1
• InChI: InChI=1S/C12H10N2O3/c15-11-6-13-10(7-14(11)8-12(16)17)9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)
• InChIKey: JSZLROACQKLGIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-5-phenyl-1,2-dihydropyrazin-1-yl)acetic acid
• IUPAC Traditional name: (2-oxo-5-phenylpyrazin-1-yl)acetic acid
• Synonyms: 2-(2-oxo-5-phenylpyrazin-1(2H)-yl)acetic acid

Database IDs

• PubChem SID: 162217183
• PubChem CID: 42481137

CALCULATED PROPERTIES

• Acid pKa: 3.665427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1265115
• LogD (pH = 7.4): -2.6133764
• Log P: 0.7056998
• Molar Refractivity: 61.2457 cm^3
• Polarizability: 22.950705 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true