Molecule

ID:109350

General Information
Structure
MolImage
Molecular Formula
C₄H₈N₄O₆S
Molecular Mass
240.19452
Exact Mass
240.016455
Charge
0
InChI
InChI=1S/C4H6N4O2.H2O4S/c5-1-2(6)7-4(10)8-3(1)9;1-5(2,3)4/h5H2,(H4,6,7,8,9,10);(H2,1,2,3,4)
InChIKey
IKARJSDZQCSEJX-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Oc1nc(N)c(c(n1)O)N
Isomeric Smiles
OS(=O)(=O)O.Nc1c(N)c(O)nc(O)n1
Calculated Properties
JChem
Acid pKa
13.194001
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.347552
LogD (pH = 7.4)
-0.34754622
Log P
-0.347546
Molar Refractivity
36.6579
Polarizability
12.206718
Polar Surface Area
118.28
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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