Molecule

ID:90482

General Information
Structure
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-6-7(5-9)3-4-8(10-6)11-2/h3-4H,1-2H3
InChIKey
ZDVDVDYVVWUZAP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(n1)C)C#N
Isomeric Smiles
n1c(c(ccc1OC)C#N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1798244
LogD (pH = 7.4)
1.179826
Log P
1.179826
Molar Refractivity
40.9909
Polarizability
15.551462
Polar Surface Area
45.91
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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