6-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}hexanoic acid

• ChemBase ID: 120922
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1(C(=O)c2c(C1=O)ccnc2)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCN1C(=O)c2c(C1=O)cncc2
• InChI: InChI=1S/C13H14N2O4/c16-11(17)4-2-1-3-7-15-12(18)9-5-6-14-8-10(9)13(15)19/h5-6,8H,1-4,7H2,(H,16,17)
• InChIKey: SVIBBVYWRAQSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}hexanoic acid
• IUPAC Traditional name: 6-{1,3-dioxopyrrolo[3,4-c]pyridin-2-yl}hexanoic acid
• Synonyms: 6-(1,3-dioxo-1H-pyrrolo[3,4-c]pyridin-2(3H)-yl)hexanoic acid

Database IDs

• PubChem SID: 162215275
• PubChem CID: 56828913

CALCULATED PROPERTIES

• Acid pKa: 3.5147417
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4062918
• LogD (pH = 7.4): -2.7852159
• Log P: 0.43430173
• Molar Refractivity: 66.7956 cm^3
• Polarizability: 24.911213 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true