Molecule

ID:108584

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₈O₇S
Molecular Mass
368.32704
Exact Mass
368.08626589
Charge
0
InChI
InChI=1S/2C4H6N4O.H2O4S.H2O/c2*5-2-1-3(9)8-4(6)7-2;1-5(2,3)4;/h2*1H,(H5,5,6,7,8,9);(H2,1,2,3,4);1H2
InChIKey
KPMSRHPCPMJLJM-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Nc1cc(O)nc(n1)N.Nc1cc(O)nc(n1)N.O
Isomeric Smiles
O.OS(=O)(=O)O.Nc1cc(O)nc(N)n1.Nc1cc(O)nc(N)n1
Calculated Properties
JChem
Acid pKa
12.6039505
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.04752521
LogD (pH = 7.4)
-0.04402604
Log P
-0.04398069
Molar Refractivity
34.677
Polarizability
11.508427
Polar Surface Area
98.05
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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