2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-6-yl}acetic acid

• ChemBase ID: 120234
• Molecular Formular: C8H5N3O4
• Molecular Mass: 207.143
• Monoisotopic Mass: 207.02800566
• SMILES: N1(C(=O)c2c(C1=O)nccn2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)c2c(C1=O)nccn2
• InChI: InChI=1S/C8H5N3O4/c12-4(13)3-11-7(14)5-6(8(11)15)10-2-1-9-5/h1-2H,3H2,(H,12,13)
• InChIKey: OOARLGDCRCYSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-6-yl}acetic acid
• IUPAC Traditional name: {5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl}acetic acid
• Synonyms: 2-(5,7-dioxo-5H-pyrrolo[3,4-b]pyrazin-6(7H)-yl)acetic acid

Database IDs

• PubChem SID: 162214587
• PubChem CID: 14582901

CALCULATED PROPERTIES

• Acid pKa: 2.360787
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.2597523
• LogD (pH = 7.4): -4.784808
• Log P: -1.2685618
• Molar Refractivity: 45.2383 cm^3
• Polarizability: 16.87178 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true