[4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]methanol

• ChemBase ID: 120371
• Molecular Formular: C4H6N2O3
• Molecular Mass: 130.10204
• Monoisotopic Mass: 130.03784206
• SMILES: c1(c(non1)CO)CO
• Canonical SMILES: OCc1nonc1CO
• InChI: InChI=1S/C4H6N2O3/c7-1-3-4(2-8)6-9-5-3/h7-8H,1-2H2
• InChIKey: VXYQBAFVQYQKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]methanol
• IUPAC Traditional name: [4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]methanol
• Synonyms: (1,2,5-oxadiazole-3,4-diyl)dimethanol

Database IDs

• PubChem SID: 162214724
• PubChem CID: 1878816

CALCULATED PROPERTIES

• Acid pKa: 12.906915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8096647
• LogD (pH = 7.4): -1.809666
• Log P: -1.8096646
• Molar Refractivity: 29.016 cm^3
• Polarizability: 10.5968 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true