3-fluoro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide

• ChemBase ID: 5365
• Molecular Formular: C14H10FN5O
• Molecular Mass: 283.2605032
• Monoisotopic Mass: 283.08693819
• SMILES: Fc1cc(ccc1)C(=O)Nc1cccc(c1)c1nnn[nH]1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C14H10FN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)
• InChIKey: GAKOBKPDJJGRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide
• IUPAC Traditional name: 3-fluoro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide
• Synonyms: 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide

Database IDs

• PubChem SID: 99444200; 160968794
• PubChem CID: 6470990

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2761927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3883985
• LogD (pH = 7.4): 0.8893954
• Log P: 2.4883926
• Molar Refractivity: 89.1701 cm^3
• Polarizability: 27.960138 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.94
• LOG S: -3.53
• Solubility (Water): 8.44e-02 g/l

DETAILS

DrugBank - DB07729

Drug information: experimental