Molecule

ID:67428

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃
Molecular Mass
119.124
Exact Mass
119.04834718
Charge
0
InChI
InChI=1S/C6H5N3/c7-4-5-1-2-9-6(8)3-5/h1-3H,(H2,8,9)
InChIKey
GEEAYLFEIFJFGP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccnc(c1)N
Isomeric Smiles
c1(cc(ccn1)C#N)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.376738
LogD (pH = 7.4)
0.37719533
Log P
0.37720114
Molar Refractivity
34.6366
Polarizability
12.401877
Polar Surface Area
62.7
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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