Molecule

ID:53097

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂
Molecular Mass
142.15734
Exact Mass
142.0530982
Charge
0
InChI
InChI=1S/C9H6N2/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5,11H
InChIKey
NTUHBYLZRBVHRS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc2c1[nH]cc2
Isomeric Smiles
c1ccc2c(c1C#N)[nH]cc2
Calculated Properties
JChem
Acid pKa
14.93335
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.928104
LogD (pH = 7.4)
1.928104
Log P
1.928104
Molar Refractivity
42.8661
Polarizability
17.432013
Polar Surface Area
39.58
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
No Data Available
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Molecule Details
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References
Bioactivity
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