Molecule

ID:13718

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂
Molecular Mass
118.13594
Exact Mass
118.0530982
Charge
0
InChI
InChI=1S/C7H6N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4H2
InChIKey
UKVQBONVSSLJBB-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccccn1
Isomeric Smiles
c1cnc(cc1)CC#N
Calculated Properties
JChem
Acid pKa
12.306896
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.81827193
LogD (pH = 7.4)
0.8368709
Log P
0.8371209
Molar Refractivity
33.816
Polarizability
12.948884
Polar Surface Area
36.68
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
References
Bioactivity
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