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

• ChemBase ID: 124899
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1cn(c2c1cc(cc2)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C11H12N2O2/c1-13-7-12-9-6-8(2-4-10(9)13)3-5-11(14)15/h2,4,6-7H,3,5H2,1H3,(H,14,15)
• InChIKey: QPFXWOMYCDTNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219252
• PubChem CID: 50895868

CALCULATED PROPERTIES

• Acid pKa: 4.4417696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4544984
• LogD (pH = 7.4): -1.0328884
• Log P: 0.5958019
• Molar Refractivity: 55.7738 cm^3
• Polarizability: 22.433542 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true