Molecule

ID:90649

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O
Molecular Mass
202.25236
Exact Mass
202.11061308
Charge
0
InChI
InChI=1S/C12H14N2O/c13-9-10-6-7-14-12(8-10)15-11-4-2-1-3-5-11/h6-8,11H,1-5H2
InChIKey
AGFMTASTDRSQEM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccnc(c1)OC1CCCCC1
Isomeric Smiles
n1c(cc(cc1)C#N)OC1CCCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8477263
LogD (pH = 7.4)
2.8477263
Log P
2.8477263
Molar Refractivity
57.4136
Polarizability
22.259535
Polar Surface Area
45.91
Rotatable Bonds
2
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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