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

• ChemBase ID: 122519
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(nnnc1)c1ccc(cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C10H10N4O2/c15-10(16)6-3-8-1-4-9(5-2-8)14-7-11-12-13-14/h1-2,4-5,7H,3,6H2,(H,15,16)
• InChIKey: RGFWDJWWXFZERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216872
• PubChem CID: 16394983

CALCULATED PROPERTIES

• Acid pKa: 3.9693167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.445978
• LogD (pH = 7.4): -2.0834186
• Log P: 1.0929871
• Molar Refractivity: 58.9015 cm^3
• Polarizability: 21.72545 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true