Molecule

ID:54894

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃
Molecular Mass
119.124
Exact Mass
119.04834718
Charge
0
InChI
InChI=1S/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9)
InChIKey
JJTNLWSCFYERCK-UHFFFAOYSA-N
Canonic Smiles
c1ncc2c(n1)[nH]cc2
Isomeric Smiles
c1ncc2c(n1)[nH]cc2
Calculated Properties
JChem
Acid pKa
14.391003
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.2550768
LogD (pH = 7.4)
0.48492962
Log P
0.5159595
Molar Refractivity
33.7614
Polarizability
13.084367
Polar Surface Area
41.57
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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