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

• ChemBase ID: 123938
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: n1c(oc(n1)CC)c1cc(c(cc1)O)N
• Canonical SMILES: CCc1nnc(o1)c1ccc(c(c1)N)O
• InChI: InChI=1S/C10H11N3O2/c1-2-9-12-13-10(15-9)6-3-4-8(14)7(11)5-6/h3-5,14H,2,11H2,1H3
• InChIKey: FTIJZHSRMPGCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218291
• PubChem CID: 43831315

CALCULATED PROPERTIES

• Acid pKa: 9.27295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6682244
• LogD (pH = 7.4): 0.6647661
• Log P: 0.67056507
• Molar Refractivity: 67.8341 cm^3
• Polarizability: 21.077776 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true