5-phenyl-1,3-oxazole-2-carboxylic acid

• ChemBase ID: 121204
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1(ncc(o1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(o1)c1ccccc1
• InChI: InChI=1S/C10H7NO3/c12-10(13)9-11-6-8(14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)
• InChIKey: YULGUYOVJXOPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3-oxazole-2-carboxylic acid
• IUPAC Traditional name: 5-phenyl-1,3-oxazole-2-carboxylic acid
• Synonyms: 5-phenyloxazole-2-carboxylic acid

Database IDs

• PubChem SID: 162215557
• PubChem CID: 13725256

CALCULATED PROPERTIES

• Acid pKa: 2.732152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1817896
• LogD (pH = 7.4): -1.9815046
• Log P: 1.5174915
• Molar Refractivity: 48.5145 cm^3
• Polarizability: 19.605907 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true