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

• ChemBase ID: 123198
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(nnnc1)[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](n1cnnn1)Cc1ccccc1
• InChI: InChI=1S/C10H10N4O2/c15-10(16)9(14-7-11-12-13-14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,15,16)/t9-/m0/s1
• InChIKey: CJFZFWRBAQCHFO-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217551
• PubChem CID: 914603

CALCULATED PROPERTIES

• Acid pKa: 3.5525873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8852905
• LogD (pH = 7.4): -2.303222
• Log P: 1.0557857
• Molar Refractivity: 68.7321 cm^3
• Polarizability: 21.086306 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true