(2S)-2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}propanoic acid

• ChemBase ID: 119869
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: N1(C(=O)c2c(C1=O)nccc2)[C@H](C(=O)O)C
• Canonical SMILES: OC(=O)[C@@H](N1C(=O)c2c(C1=O)nccc2)C
• InChI: InChI=1S/C10H8N2O4/c1-5(10(15)16)12-8(13)6-3-2-4-11-7(6)9(12)14/h2-5H,1H3,(H,15,16)/t5-/m0/s1
• InChIKey: UMQQAWNWJIXIHZ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}propanoic acid
• IUPAC Traditional name: (2S)-2-{5,7-dioxopyrrolo[3,4-b]pyridin-6-yl}propanoic acid
• Synonyms: (S)-2-(5,7-dioxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)propanoic acid

Database IDs

• PubChem SID: 162108192
• PubChem CID: 14430300

CALCULATED PROPERTIES

• Acid pKa: 2.7484689
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5540872
• LogD (pH = 7.4): -3.3659077
• Log P: 0.13202456
• Molar Refractivity: 52.2611 cm^3
• Polarizability: 19.464705 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true