3-(1H-1,3-benzodiazol-1-yl)propanoic acid dihydrochloride

• ChemBase ID: 310212
• Molecular Formular: C10H12Cl2N2O2
• Molecular Mass: 263.12048
• Monoisotopic Mass: 262.02758299
• SMILES: n1cn(c2c1cccc2)CCC(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)CCn1cnc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C10H10N2O2.2ClH/c13-10(14)5-6-12-7-11-8-3-1-2-4-9(8)12;;/h1-4,7H,5-6H2,(H,13,14);2*1H
• InChIKey: IYFRIQKHGDWLFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)propanoic acid dihydrochloride
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)propanoic acid dihydrochloride
• Synonyms: 3-(1H-benzimidazol-1-yl)propanoic acid dihydrochloride

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05672369
• LogD (pH = 7.4): -1.4234816
• Log P: 0.20058881
• Molar Refractivity: 50.6492 cm^3
• Polarizability: 20.674105 Å^3
• Polar Surface Area: 55.12 Å^2