Molecule

ID:123539

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₆
Molecular Mass
192.22108
Exact Mass
192.11234441
Charge
0
InChI
InChI=1S/C8H12N6/c1-5(2)8-12-11-7-4-3-6(10-9)13-14(7)8/h3-5H,9H2,1-2H3,(H,10,13)
InChIKey
ZJVWWCKFBSPSDO-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc2n(n1)c(nn2)C(C)C
Isomeric Smiles
n12c(nnc1ccc(n2)NN)C(C)C
Calculated Properties
JChem
Acid pKa
18.345686
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.0415988
LogD (pH = 7.4)
1.0451152
Log P
1.045208
Molar Refractivity
67.6521
Polarizability
19.543795
Polar Surface Area
81.13
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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