Molecule

ID:54093

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄
Molecular Mass
216.28224
Exact Mass
216.13749653
Charge
0
InChI
InChI=1S/C12H16N4/c1-9-7-10(2)15-12(11(9)8-13)16-5-3-14-4-6-16/h7,14H,3-6H2,1-2H3
InChIKey
KDHXNTJQIFXWND-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)cc(nc1N1CCNCC1)C
Isomeric Smiles
c1c(nc(c(c1C)C#N)N1CCNCC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5159113
LogD (pH = 7.4)
0.07293229
Log P
1.4230342
Molar Refractivity
64.7529
Polarizability
24.093391
Polar Surface Area
51.95
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
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References
Bioactivity
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