5-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 124649
• Molecular Formular: C10H6FNO3
• Molecular Mass: 207.1579432
• Monoisotopic Mass: 207.03317128
• SMILES: c1(c(onc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1cnoc1c1ccc(cc1)F
• InChI: InChI=1S/C10H6FNO3/c11-7-3-1-6(2-4-7)9-8(10(13)14)5-12-15-9/h1-5H,(H,13,14)
• InChIKey: FFZWHPBPXYQOSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-(4-fluorophenyl)isoxazole-4-carboxylic acid

Database IDs

• PubChem SID: 162219002
• PubChem CID: 3723375

CALCULATED PROPERTIES

• Acid pKa: 4.1319556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32199255
• LogD (pH = 7.4): -1.3732954
• Log P: 1.7053026
• Molar Refractivity: 49.9863 cm^3
• Polarizability: 19.329142 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true