Molecule

ID:108779

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₆
Molecular Mass
164.16792
Exact Mass
164.08104429
Charge
0
InChI
InChI=1S/C6H8N6/c7-3-1-2-4-10-5(8)12-6(9)11-4/h1-2H2,(H4,8,9,10,11,12)
InChIKey
WKDLAFCZWQWJGY-UHFFFAOYSA-N
Canonic Smiles
N#CCCc1nc(N)nc(n1)N
Isomeric Smiles
Nc1nc(CCC#N)nc(N)n1
Calculated Properties
JChem
Acid pKa
15.487923
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.36708584
LogD (pH = 7.4)
-0.22127283
Log P
-0.21905196
Molar Refractivity
46.3114
Polarizability
15.376099
Polar Surface Area
114.5
Rotatable Bonds
2
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
References
Bioactivity
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