Molecule

ID:108591

General Information
Structure
MolImage
Molecular Formula
C₃H₆N₆
Molecular Mass
126.11994
Exact Mass
126.06539422
Charge
0
InChI
InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)
InChIKey
JDSHMPZPIAZGSV-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(N)nc(n1)N
Isomeric Smiles
Nc1nc(N)nc(N)n1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.34
LogD (pH = 5.5)
-2.55
Log P
-0.59
Rotatable Bonds
0
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
9.56
Polar Surface Area
116.73
Polarizability
11.47
Molar Refractivity
36.46
LOG S
-1.69
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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