Molecule

ID:114731

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃
Molecular Mass
147.17716
Exact Mass
147.0796473
Charge
0
InChI
InChI=1S/C8H9N3/c1-5-7(3-9)4-11-6(2)8(5)10/h4H,10H2,1-2H3
InChIKey
XQKOOEDXDWXHHV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(c(c1C)N)C
Isomeric Smiles
c1(c(c(C#N)cnc1C)C)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4231884
LogD (pH = 7.4)
0.42748016
Log P
0.42753518
Molar Refractivity
43.9558
Polarizability
15.929654
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
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References
Bioactivity
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