4-(5-amino-1H-1,3-benzodiazol-2-yl)butanoic acid

• ChemBase ID: 122632
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n1c([nH]c2c1cc(N)cc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1nc2c([nH]1)ccc(c2)N
• InChI: InChI=1S/C11H13N3O2/c12-7-4-5-8-9(6-7)14-10(13-8)2-1-3-11(15)16/h4-6H,1-3,12H2,(H,13,14)(H,15,16)
• InChIKey: IULRYUWYLNEPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-1H-1,3-benzodiazol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(5-amino-1H-1,3-benzodiazol-2-yl)butanoic acid
• Synonyms: 4-(5-amino-1H-benzo[d]imidazol-2-yl)butanoic acid

Database IDs

• PubChem SID: 162216985
• PubChem CID: 1093222

CALCULATED PROPERTIES

• Acid pKa: 4.325573
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7895166
• LogD (pH = 7.4): -1.3939544
• Log P: -0.8331675
• Molar Refractivity: 59.6039 cm^3
• Polarizability: 23.649889 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true