Molecule

ID:59017

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂
Molecular Mass
142.15734
Exact Mass
142.0530982
Charge
0
InChI
InChI=1S/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H
InChIKey
CHIFTAQVXHNVRW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c[nH]c2c1cccc2
Isomeric Smiles
c1ccc2[nH]cc(c2c1)C#N
Calculated Properties
JChem
Acid pKa
13.962229
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.928104
LogD (pH = 7.4)
1.9281039
Log P
1.928104
Molar Refractivity
42.8661
Polarizability
17.433369
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
References
Bioactivity
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