Molecule

ID:65982

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O
Molecular Mass
190.24166
Exact Mass
190.11061308
Charge
0
InChI
InChI=1S/C11H14N2O/c1-11(2,8-12)13-9-4-6-10(14-3)7-5-9/h4-7,13H,1-3H3
InChIKey
JKMJJKBDBUNCSC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(C#N)(C)C
Isomeric Smiles
N#CC(Nc1ccc(cc1)OC)(C)C
Calculated Properties
JChem
Acid pKa
16.056562
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8251847
LogD (pH = 7.4)
1.8258071
Log P
1.825815
Molar Refractivity
56.9861
Polarizability
21.190521
Polar Surface Area
45.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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