3-phenyl-2-(1H-1,2,3,4-tetrazol-5-yl)propanoic acid

• ChemBase ID: 121008
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: c1(nnn[nH]1)C(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(c1nnn[nH]1)Cc1ccccc1
• InChI: InChI=1S/C10H10N4O2/c15-10(16)8(9-11-13-14-12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16)(H,11,12,13,14)
• InChIKey: FLZJMDPZQZUGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-(1H-1,2,3,4-tetrazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-phenyl-2-(1H-1,2,3,4-tetrazol-5-yl)propanoic acid
• Synonyms: 3-phenyl-2-(1H-tetrazol-5-yl)propanoic acid

Database IDs

• PubChem SID: 162215361
• PubChem CID: 45490117

CALCULATED PROPERTIES

• Acid pKa: 3.5981047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3505865
• LogD (pH = 7.4): -3.401052
• Log P: 1.3656877
• Molar Refractivity: 58.3739 cm^3
• Polarizability: 21.085804 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true