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

• ChemBase ID: 124376
• Molecular Formular: C9H9N5O2
• Molecular Mass: 219.20006
• Monoisotopic Mass: 219.07562455
• SMILES: c1(nn(nn1)CC(=O)O)c1c(N)cccc1
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1ccccc1N
• InChI: InChI=1S/C9H9N5O2/c10-7-4-2-1-3-6(7)9-11-13-14(12-9)5-8(15)16/h1-4H,5,10H2,(H,15,16)
• InChIKey: KMBVGCKRSWXCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218729
• PubChem CID: 45490073

CALCULATED PROPERTIES

• Acid pKa: 3.8306813
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7735117
• LogD (pH = 7.4): -2.3623757
• Log P: 0.799461
• Molar Refractivity: 79.4212 cm^3
• Polarizability: 21.059595 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true