Molecule

ID:102111

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₁₀O₆S
Molecular Mass
404.36244
Exact Mass
404.09749928
Charge
0
InChI
InChI=1S/2C5H5N5.H2O4S.2H2O/c2*6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4;;/h2*1-2H,(H3,6,7,8,9,10);(H2,1,2,3,4);2*1H2
InChIKey
MKPCNMXYTMQZBE-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Nc1ncnc2c1[nH]cn2.Nc1ncnc2c1[nH]cn2.O.O
Isomeric Smiles
O.O.Nc1ncnc2c1[nH]cn2.Nc1ncnc2c1[nH]cn2.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
10.293441
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.79091805
LogD (pH = 7.4)
-0.57753104
Log P
-0.57347023
Molar Refractivity
38.2195
Polarizability
13.361899
Polar Surface Area
80.48
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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