Molecule

ID:37486

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂
Molecular Mass
118.13594
Exact Mass
118.0530982
Charge
0
InChI
InChI=1S/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2
InChIKey
OIPHWUPMXHQWLR-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cccnc1
Isomeric Smiles
c1cncc(c1)CC#N
Calculated Properties
JChem
Acid pKa
12.916755
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.37737748
LogD (pH = 7.4)
0.45023265
Log P
0.45127055
Molar Refractivity
34.188
Polarizability
12.948045
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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