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

• ChemBase ID: 120968
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: N1(C(=O)c2c(C1=O)nccn2)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCN1C(=O)c2c(C1=O)nccn2
• InChI: InChI=1S/C12H13N3O4/c16-8(17)4-2-1-3-7-15-11(18)9-10(12(15)19)14-6-5-13-9/h5-6H,1-4,7H2,(H,16,17)
• InChIKey: MLMMSDHTCKDTNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215321
• PubChem CID: 60181320

CALCULATED PROPERTIES

• Acid pKa: 3.4485712
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8948094
• LogD (pH = 7.4): -3.2438674
• Log P: 0.14624949
• Molar Refractivity: 63.8947 cm^3
• Polarizability: 24.09663 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true