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

• ChemBase ID: 120266
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: N1(C(=O)c2c(C1=O)nccn2)[C@H](C(=O)O)C
• Canonical SMILES: C[C@H](N1C(=O)c2c(C1=O)nccn2)C(=O)O
• InChI: InChI=1S/C9H7N3O4/c1-4(9(15)16)12-7(13)5-6(8(12)14)11-3-2-10-5/h2-4H,1H3,(H,15,16)/t4-/m0/s1
• InChIKey: ZFZJOLSXTGOSGC-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214619
• PubChem CID: 14582903

CALCULATED PROPERTIES

• Acid pKa: 2.4799714
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.603159
• LogD (pH = 7.4): -4.211951
• Log P: -0.6997976
• Molar Refractivity: 49.7322 cm^3
• Polarizability: 18.669325 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true