5-(3,5-difluorophenyl)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 94489
• Molecular Formular: C10H5F2NO3
• Molecular Mass: 225.1484064
• Monoisotopic Mass: 225.02374947
• SMILES: Fc1cc(cc(c1)F)c1c(nco1)C(=O)O
• Canonical SMILES: Fc1cc(F)cc(c1)c1ocnc1C(=O)O
• InChI: InChI=1S/C10H5F2NO3/c11-6-1-5(2-7(12)3-6)9-8(10(14)15)13-4-16-9/h1-4H,(H,14,15)
• InChIKey: ATNKCUFWAHMBGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-difluorophenyl)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(3,5-difluorophenyl)-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-(3,5-Difluorophenyl)-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08458033
• PubChem SID: 162081143
• PubChem CID: 26985157

CALCULATED PROPERTIES

• Acid pKa: 3.9089973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21416724
• LogD (pH = 7.4): -1.3977238
• Log P: 1.8112007
• Molar Refractivity: 49.0981 cm^3
• Polarizability: 19.132446 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true