4-(3-methyl-1,2,4-oxadiazol-5-yl)phenol

• ChemBase ID: 123831
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1c(onc1C)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C9H8N2O2/c1-6-10-9(13-11-6)7-2-4-8(12)5-3-7/h2-5,12H,1H3
• InChIKey: YARBCARLULHRKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
• IUPAC Traditional name: 4-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
• Synonyms: 4-(3-methyl-1,2,4-oxadiazol-5-yl)phenol

Database IDs

• PubChem SID: 162218184
• PubChem CID: 5896381

CALCULATED PROPERTIES

• Acid pKa: 8.856313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.077338
• LogD (pH = 7.4): 2.062668
• Log P: 2.0775287
• Molar Refractivity: 58.381 cm^3
• Polarizability: 18.087557 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true