2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanoic acid

• ChemBase ID: 307835
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)O)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)O
• InChI: InChI=1S/C13H16N2O2/c1-3-10(13(16)17)15-11-8-6-5-7-9(11)14-12(15)4-2/h5-8,10H,3-4H2,1-2H3,(H,16,17)
• InChIKey: AXRZRQSWDLSUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanoic acid
• IUPAC Traditional name: 2-(2-ethyl-1,3-benzodiazol-1-yl)butanoic acid
• Synonyms: 2-(2-ethyl-1H-benzimidazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD08691690

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3711448
• LogD (pH = 7.4): 0.16695204
• Log P: 1.4401656
• Molar Refractivity: 64.0353 cm^3
• Polarizability: 26.12109 Å^3
• Polar Surface Area: 55.12 Å^2