[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol

• ChemBase ID: 121810
• Molecular Formular: C4H2N4O3
• Molecular Mass: 154.08368
• Monoisotopic Mass: 154.01268994
• SMILES: c12c(nc(c(n1)O)O)non2
• Canonical SMILES: Oc1nc2nonc2nc1O
• InChI: InChI=1S/C4H2N4O3/c9-3-4(10)6-2-1(5-3)7-11-8-2/h(H,5,7,9)(H,6,8,10)
• InChIKey: AFJDXTDPQNIWOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol
• IUPAC Traditional name: [1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol
• Synonyms: [1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol

Database IDs

• PubChem SID: 162216163
• PubChem CID: 543023

CALCULATED PROPERTIES

• Acid pKa: 9.952058
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.1197021
• LogD (pH = 7.4): 0.11852146
• Log P: 0.11971717
• Molar Refractivity: 35.5554 cm^3
• Polarizability: 11.476064 Å^3
• Polar Surface Area: 105.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true