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

• ChemBase ID: 120967
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: N1(C(=O)c2c(C1=O)nccn2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)c2c(C1=O)nccn2
• InChI: InChI=1S/C10H9N3O4/c14-6(15)2-1-5-13-9(16)7-8(10(13)17)12-4-3-11-7/h3-4H,1-2,5H2,(H,14,15)
• InChIKey: JJKOHOGQERDKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215320
• PubChem CID: 60180932

CALCULATED PROPERTIES

• Acid pKa: 3.1095629
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1046488
• LogD (pH = 7.4): -4.2029343
• Log P: -0.74288785
• Molar Refractivity: 54.6927 cm^3
• Polarizability: 20.473543 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true