Molecule

ID:34613

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₃S
Molecular Mass
188.20432
Exact Mass
188.02556313
Charge
0
InChI
InChI=1S/C6H8N2O3S/c1-12(10,11)8-6-5(9)3-2-4-7-6/h2-4,9H,1H3,(H,7,8)
InChIKey
HVICPRDZEQGIAD-UHFFFAOYSA-N
Canonic Smiles
Oc1cccnc1NS(=O)(=O)C
Isomeric Smiles
c1cnc(c(c1)O)NS(=O)(=O)C
Calculated Properties
JChem
Acid pKa
7.087253
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.05969939
LogD (pH = 7.4)
-0.41682705
Log P
0.06960478
Molar Refractivity
42.8787
Polarizability
17.296577
Polar Surface Area
79.29
Rotatable Bonds
1
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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