4-(1,3-benzoxazol-2-yl)benzoic acid

• ChemBase ID: 122950
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: n1c(oc2c1cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C14H9NO3/c16-14(17)10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)18-13/h1-8H,(H,16,17)
• InChIKey: NUEZYYBQCMBQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzoxazol-2-yl)benzoic acid
• IUPAC Traditional name: 4-(1,3-benzoxazol-2-yl)benzoic acid
• Synonyms: 4-(benzo[d]oxazol-2-yl)benzoic acid

Database IDs

• PubChem SID: 162217303
• PubChem CID: 9899522

CALCULATED PROPERTIES

• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.7467716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.248494
• LogD (pH = 7.4): -0.2838491
• Log P: 3.0022185
• Molar Refractivity: 75.0809 cm^3
• Polarizability: 26.430536 Å^3