Molecule

ID:115172

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₄S
Molecular Mass
240.23582
Exact Mass
240.02047775
Charge
0
InChI
InChI=1S/C9H8N2O4S/c1-4-3-16-9-10-6(12)5(8(14)15-2)7(13)11(4)9/h3,12H,1-2H3
InChIKey
INYNIXIUJPPTIM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(O)nc2n(c1=O)c(C)cs2
Isomeric Smiles
n12c(nc(c(c1=O)C(=O)OC)O)scc2C
Calculated Properties
JChem
Acid pKa
6.028133
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.07904
LogD (pH = 7.4)
-0.19518332
Log P
1.1917385
Molar Refractivity
67.7563
Polarizability
21.922688
Polar Surface Area
79.2
Rotatable Bonds
2
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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