5-(3-fluoro-4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 122323
• Molecular Formular: C11H8FNO4
• Molecular Mass: 237.1839232
• Monoisotopic Mass: 237.04373596
• SMILES: c1(noc(c1)c1cc(c(cc1)OC)F)C(=O)O
• Canonical SMILES: COc1ccc(cc1F)c1onc(c1)C(=O)O
• InChI: InChI=1S/C11H8FNO4/c1-16-9-3-2-6(4-7(9)12)10-5-8(11(14)15)13-17-10/h2-5H,1H3,(H,14,15)
• InChIKey: CXCYDRWKAXDSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluoro-4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(3-fluoro-4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(3-fluoro-4-methoxyphenyl)isoxazole-3-carboxylic acid

Database IDs

• PubChem SID: 162216676
• PubChem CID: 16394871

CALCULATED PROPERTIES

• Acid pKa: 3.9058597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33343336
• LogD (pH = 7.4): -1.2770727
• Log P: 1.9334816
• Molar Refractivity: 56.0775 cm^3
• Polarizability: 21.886585 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true