2-[5-(3-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid

• ChemBase ID: 123747
• Molecular Formular: C9H7FN4O2
• Molecular Mass: 222.1758832
• Monoisotopic Mass: 222.0553037
• SMILES: n1n(nnc1c1cc(F)ccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1cccc(c1)F
• InChI: InChI=1S/C9H7FN4O2/c10-7-3-1-2-6(4-7)9-11-13-14(12-9)5-8(15)16/h1-4H,5H2,(H,15,16)
• InChIKey: OBQJBZYIAQWLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid
• IUPAC Traditional name: [5-(3-fluorophenyl)-1,2,3,4-tetrazol-2-yl]acetic acid
• Synonyms: 2-(5-(3-fluorophenyl)-2H-tetrazol-2-yl)acetic acid

Database IDs

• PubChem SID: 162218100
• PubChem CID: 28643011

CALCULATED PROPERTIES

• Acid pKa: 3.4127862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21547605
• LogD (pH = 7.4): -1.582522
• Log P: 1.8618706
• Molar Refractivity: 74.9372 cm^3
• Polarizability: 19.675863 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true