3-[6-chloro-1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]propanoic acid

• ChemBase ID: 121328
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: c1(n(c2c(n1)ccc(c2)Cl)C(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c(n1C(C)C)cc(cc2)Cl
• InChI: InChI=1S/C13H15ClN2O2/c1-8(2)16-11-7-9(14)3-4-10(11)15-12(16)5-6-13(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
• InChIKey: FFSWMWJFVCCBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-chloro-1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-(6-chloro-1-isopropyl-1,3-benzodiazol-2-yl)propanoic acid
• Synonyms: 3-(6-chloro-1-isopropyl-1H-benzo[d]imidazol-2-yl)propanoic acid

Database IDs

• PubChem SID: 162215681
• PubChem CID: 54772683

CALCULATED PROPERTIES

• Acid pKa: 4.23178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4992322
• LogD (pH = 7.4): -0.10448114
• Log P: 1.7364833
• Molar Refractivity: 69.1714 cm^3
• Polarizability: 27.992264 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true