Molecule

ID:75970

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,11H,6H2
InChIKey
YSTANLOUKDVPGJ-UHFFFAOYSA-N
Canonic Smiles
N#CC1CNc2c(O1)cccc2
Isomeric Smiles
N1c2ccccc2OC(C1)C#N
Calculated Properties
JChem
Acid pKa
17.7785
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.85743725
LogD (pH = 7.4)
0.8646238
Log P
0.8647162
Molar Refractivity
45.5552
Polarizability
16.784927
Polar Surface Area
45.05
Rotatable Bonds
0
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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