Molecule

ID:71963

General Information
Structure
Molecular Formula
C₆H₈N₂O₃S
Molecular Mass
188.20432
Exact Mass
188.02556313
Charge
0
InChI
InChI=1S/C6H8N2O3S/c1-4-7-3-5(6(9)8-4)12(2,10)11/h3H,1-2H3,(H,7,8,9)
InChIKey
LOEFVJGHANFJTC-UHFFFAOYSA-N
Canonic Smiles
Cc1ncc(c(=O)[nH]1)S(=O)(=O)C
Isomeric Smiles
c1nc([nH]c(=O)c1S(=O)(=O)C)C
Calculated Properties
JChem
Acid pKa
11.137054
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6122115
LogD (pH = 7.4)
-1.62582
Log P
-1.6120344
Molar Refractivity
43.3398
Polarizability
17.056137
Polar Surface Area
75.6
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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