Molecule

ID:132130

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₈O₆S
Molecular Mass
350.31176
Exact Mass
350.07570121
Charge
0
InChI
InChI=1S/2C4H6N4O.H2O4S/c2*5-2-1-3(6)8-4(9)7-2;1-5(2,3)4/h2*1H,(H5,5,6,7,8,9);(H2,1,2,3,4)
InChIKey
ZLSLDSHQBJEJBG-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Nc1cc(N)nc(n1)O.Nc1cc(N)nc(n1)O
Isomeric Smiles
c1c(nc(nc1N)O)N.c1c(nc(nc1N)O)N.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
13.701955
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.04421237
LogD (pH = 7.4)
-0.043983825
Log P
-0.04398069
Molar Refractivity
34.677
Polarizability
11.510234
Polar Surface Area
98.05
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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