Molecule

ID:50941

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄
Molecular Mass
164.20768
Exact Mass
164.1061964
Charge
0
InChI
InChI=1S/C8H12N4/c1-8(2,3)12-7(10)6(4-9)5-11-12/h5H,10H2,1-3H3
InChIKey
WXEIWFYQLJCWSP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnn(c1N)C(C)(C)C
Isomeric Smiles
n1(c(c(cn1)C#N)N)C(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.57122505
LogD (pH = 7.4)
0.57152295
Log P
0.57152677
Molar Refractivity
58.4423
Polarizability
17.398912
Polar Surface Area
67.63
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
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Molecule Details
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References
Bioactivity
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