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

• ChemBase ID: 120990
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: N1(C(=O)c2c(C1=O)nccn2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)c2c(C1=O)nccn2
• InChI: InChI=1S/C9H7N3O4/c13-5(14)1-4-12-8(15)6-7(9(12)16)11-3-2-10-6/h2-3H,1,4H2,(H,13,14)
• InChIKey: YQWLHLZUUXQLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215343
• PubChem CID: 14582904

CALCULATED PROPERTIES

• Acid pKa: 2.9451995
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.5438008
• LogD (pH = 7.4): -4.5122952
• Log P: -1.0315491
• Molar Refractivity: 49.9377 cm^3
• Polarizability: 18.669468 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true