3-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)propanoic acid

• ChemBase ID: 120945
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: n1c(n(c2c1cc(cc2)Cl)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c(n1C)ccc(c2)Cl
• InChI: InChI=1S/C11H11ClN2O2/c1-14-9-3-2-7(12)6-8(9)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
• InChIKey: DCKIVTPNGMSVGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-chloro-1-methyl-1,3-benzodiazol-2-yl)propanoic acid
• Synonyms: 3-(5-chloro-1-methyl-1H-benzo[d]imidazol-2-yl)propanoic acid

Database IDs

• PubChem SID: 162215298
• PubChem CID: 11776370

CALCULATED PROPERTIES

• Acid pKa: 4.0422544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57948166
• LogD (pH = 7.4): -1.0113889
• Log P: 0.8609906
• Molar Refractivity: 60.004 cm^3
• Polarizability: 24.319109 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true