2-[5-(4-chlorophenyl)-2-oxo-1,2-dihydropyrazin-1-yl]acetic acid

• ChemBase ID: 122808
• Molecular Formular: C12H9ClN2O3
• Molecular Mass: 264.66446
• Monoisotopic Mass: 264.03016984
• SMILES: n1(cc(ncc1=O)c1ccc(cc1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(ncc1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H9ClN2O3/c13-9-3-1-8(2-4-9)10-6-15(7-12(17)18)11(16)5-14-10/h1-6H,7H2,(H,17,18)
• InChIKey: GGKSFGGEPDOEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-chlorophenyl)-2-oxo-1,2-dihydropyrazin-1-yl]acetic acid
• IUPAC Traditional name: [5-(4-chlorophenyl)-2-oxopyrazin-1-yl]acetic acid
• Synonyms: 2-(5-(4-chlorophenyl)-2-oxopyrazin-1(2H)-yl)acetic acid

Database IDs

• PubChem SID: 162217161
• PubChem CID: 42481080

CALCULATED PROPERTIES

• Acid pKa: 3.408946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7692753
• LogD (pH = 7.4): -2.0908933
• Log P: 1.3097445
• Molar Refractivity: 66.0505 cm^3
• Polarizability: 24.87652 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true