4-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}butanoic acid

• ChemBase ID: 120921
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: N1(C(=O)c2c(C1=O)ccnc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)c2c(C1=O)cncc2
• InChI: InChI=1S/C11H10N2O4/c14-9(15)2-1-5-13-10(16)7-3-4-12-6-8(7)11(13)17/h3-4,6H,1-2,5H2,(H,14,15)
• InChIKey: NMADBICZDWMUPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}butanoic acid
• IUPAC Traditional name: 4-{1,3-dioxopyrrolo[3,4-c]pyridin-2-yl}butanoic acid
• Synonyms: 4-(1,3-dioxo-1H-pyrrolo[3,4-c]pyridin-2(3H)-yl)butanoic acid

Database IDs

• PubChem SID: 162215274
• PubChem CID: 56828914

CALCULATED PROPERTIES

• Acid pKa: 3.354979
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4666584
• LogD (pH = 7.4): -3.7199976
• Log P: -0.51389056
• Molar Refractivity: 57.5936 cm^3
• Polarizability: 21.273134 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true