Molecule

ID:36802

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O
Molecular Mass
202.25236
Exact Mass
202.11061308
Charge
0
InChI
InChI=1S/C12H14N2O/c1-9-3-5-11(6-4-9)10(2)14-12(15)7-8-13/h3-6,10H,7H2,1-2H3,(H,14,15)
InChIKey
AUFCYYKJGBQABJ-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)C)NC(=O)CC#N
Isomeric Smiles
Cc1ccc(C(C)NC(=O)CC#N)cc1
Calculated Properties
JChem
Acid pKa
8.996222
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7979119
LogD (pH = 7.4)
1.7884201
Log P
1.7980345
Molar Refractivity
58.7586
Polarizability
22.34496
Polar Surface Area
52.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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