3-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoic acid

• ChemBase ID: 123168
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: n1n(c2c(n1)cccc2)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Cn1nnc2c1cccc2
• InChI: InChI=1S/C14H11N3O2/c18-14(19)11-5-3-4-10(8-11)9-17-13-7-2-1-6-12(13)15-16-17/h1-8H,9H2,(H,18,19)
• InChIKey: GQCWKBBRLPUSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoic acid
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-ylmethyl)benzoic acid
• Synonyms: 3-((1H-benzo[d][1,2,3]triazol-1-yl)methyl)benzoic acid

Database IDs

• PubChem SID: 162217521
• PubChem CID: 22693644

CALCULATED PROPERTIES

• Acid pKa: 4.030054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3262485
• LogD (pH = 7.4): -0.3346335
• Log P: 2.8070142
• Molar Refractivity: 81.1429 cm^3
• Polarizability: 27.442318 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true