{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 192508
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: n1c(n(c2c1cccc2)C/C=C/c1ccccc1)CO
• Canonical SMILES: OCc1nc2c(n1C/C=C/c1ccccc1)cccc2
• InChI: InChI=1S/C17H16N2O/c20-13-17-18-15-10-4-5-11-16(15)19(17)12-6-9-14-7-2-1-3-8-14/h1-11,20H,12-13H2/b9-6+
• InChIKey: FTGAEBIFEZHSRQ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {1-[(2E)-3-phenylprop-2-en-1-yl]-1,3-benzodiazol-2-yl}methanol

Database IDs

• PubChem SID: 164248418
• PubChem CID: 906212

CALCULATED PROPERTIES

• Acid pKa: 13.970162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0765393
• LogD (pH = 7.4): 3.1227605
• Log P: 3.1233854
• Molar Refractivity: 80.9393 cm^3
• Polarizability: 32.132896 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds