Molecule

ID:61192

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₆
Molecular Mass
164.16792
Exact Mass
164.08104429
Charge
0
InChI
InChI=1S/C6H8N6/c1-2-4-10-6-9-3-8-5(7)12(6)11-4/h3H,2H2,1H3,(H2,7,8,9,10,11)
InChIKey
ZFOLTTPVKKDIBZ-UHFFFAOYSA-N
Canonic Smiles
CCc1nn2c(n1)ncnc2N
Isomeric Smiles
n12c(nc(n1)CC)ncnc2N
Calculated Properties
JChem
Acid pKa
19.573784
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7317756
LogD (pH = 7.4)
0.7320843
Log P
0.7320882
Molar Refractivity
56.204
Polarizability
15.451168
Polar Surface Area
81.99
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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