4-fluoro-2-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid

• ChemBase ID: 122673
• Molecular Formular: C8H5FN4O2
• Molecular Mass: 208.1493032
• Monoisotopic Mass: 208.03965364
• SMILES: n1(c2c(C(=O)O)ccc(c2)F)nnnc1
• Canonical SMILES: Fc1ccc(c(c1)n1cnnn1)C(=O)O
• InChI: InChI=1S/C8H5FN4O2/c9-5-1-2-6(8(14)15)7(3-5)13-4-10-11-12-13/h1-4H,(H,14,15)
• InChIKey: KRBXQWUJKIDCSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
• IUPAC Traditional name: 4-fluoro-2-(1,2,3,4-tetrazol-1-yl)benzoic acid
• Synonyms: 4-fluoro-2-(1H-tetrazol-1-yl)benzoic acid

Database IDs

• PubChem SID: 162217026
• PubChem CID: 17571623

CALCULATED PROPERTIES

• Acid pKa: 3.4337893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2442815
• LogD (pH = 7.4): -2.583171
• Log P: 0.810955
• Molar Refractivity: 50.4655 cm^3
• Polarizability: 17.845537 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true