2-(3-fluorophenyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 97015
• Molecular Formular: C14H9FN2O2
• Molecular Mass: 256.2318632
• Monoisotopic Mass: 256.06480576
• SMILES: [nH]1c2ccc(cc2nc1c1cccc(c1)F)C(=O)O
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)ccc(c2)C(=O)O
• InChI: InChI=1S/C14H9FN2O2/c15-10-3-1-2-8(6-10)13-16-11-5-4-9(14(18)19)7-12(11)17-13/h1-7H,(H,16,17)(H,18,19)
• InChIKey: PZFNXGMBUJAYTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(3-fluorophenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(3-Fluorophenyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• PubChem SID: 162104347
• PubChem CID: 26985690

CALCULATED PROPERTIES

• Acid pKa: 2.3290753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3976088
• LogD (pH = 7.4): -0.048903782
• Log P: 1.7452012
• Molar Refractivity: 77.5427 cm^3
• Polarizability: 26.886164 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant