Molecule

ID:74846

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂N₆O₄S
Molecular Mass
264.26228
Exact Mass
264.06407389
Charge
0
InChI
InChI=1S/2C3H5N3.H2O4S/c2*4-3-5-1-2-6-3;1-5(2,3)4/h2*1-2H,(H3,4,5,6);(H2,1,2,3,4)
InChIKey
KUWRLKJYNASPQZ-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Nc1ncc[nH]1.Nc1ncc[nH]1
Isomeric Smiles
S(=O)(=O)(O)O.[nH]1ccnc1N.[nH]1c(ncc1)N
Calculated Properties
JChem
Acid pKa
13.927375
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.3633752
LogD (pH = 7.4)
-1.3127708
Log P
-0.28990015
Molar Refractivity
23.1865
Polarizability
8.296565
Polar Surface Area
54.7
Rotatable Bonds
0
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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