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

• ChemBase ID: 311443
• Molecular Formular: C14H8N2O4
• Molecular Mass: 268.22432
• Monoisotopic Mass: 268.04840675
• SMILES: N1(C(=O)c2c(C1=O)nccc2)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)N1C(=O)c2c(C1=O)nccc2
• InChI: InChI=1S/C14H8N2O4/c17-12-10-5-2-6-15-11(10)13(18)16(12)9-4-1-3-8(7-9)14(19)20/h1-7H,(H,19,20)
• InChIKey: RMOQRHJKQBNGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 294892-44-7
• MDL Number: MFCD02031683

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2147826
• LogD (pH = 7.4): -1.8180512
• Log P: 1.4008183
• Molar Refractivity: 68.7164 cm^3
• Polarizability: 25.600435 Å^3
• Polar Surface Area: 87.57 Å^2