Molecule

ID:33638

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O
Molecular Mass
202.25236
Exact Mass
202.11061308
Charge
0
InChI
InChI=1S/C12H14N2O/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2
InChIKey
MWZPYQLYZXTCLZ-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccccc1)N1CCOCC1
Isomeric Smiles
N1(C(C#N)c2ccccc2)CCOCC1
Calculated Properties
JChem
Acid pKa
14.890036
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4399593
LogD (pH = 7.4)
1.4439791
Log P
1.4440306
Molar Refractivity
58.4844
Polarizability
22.703733
Polar Surface Area
36.26
Rotatable Bonds
2
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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