Molecule

ID:108483

General Information
Structure
MolImage
Molecular Formula
C₂H₁₄N₈O₄S
Molecular Mass
246.24876
Exact Mass
246.08587197
Charge
0
InChI
InChI=1S/2CH6N4.H2O4S/c2*2-1(3)5-4;1-5(2,3)4/h2*4H2,(H4,2,3,5);(H2,1,2,3,4)
InChIKey
VKGQPUZNCZPZKI-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.NNC(=N)N.NNC(=N)N
Isomeric Smiles
NNC(=N)N.NNC(=N)N.OS(=O)(=O)O
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-5.569452
LogD (pH = 7.4)
-5.594027
Log P
-0.841552
Molar Refractivity
13.7708
Polarizability
6.279968
Polar Surface Area
74.6
Rotatable Bonds
0
Lipinski's Rule of Five
true
Acid pKa
-3.034349
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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