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

• ChemBase ID: 122318
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: n1(c(nc2c1cccc2)C(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C13H16N2O2/c1-9(2)13-14-10-5-3-4-6-11(10)15(13)8-7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
• InChIKey: BFFRQVUJZBVVHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216671
• PubChem CID: 693345

CALCULATED PROPERTIES

• Acid pKa: 4.5890975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2528648
• LogD (pH = 7.4): -0.022763133
• Log P: 1.3018743
• Molar Refractivity: 64.2913 cm^3
• Polarizability: 26.121359 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true