Molecule

ID:28502

General Information
Structure
MolImage
Molecular Formula
C₅H₅NO₄S₂
Molecular Mass
207.2275
Exact Mass
206.96599965
Charge
0
InChI
InChI=1S/C5H5NO4S2/c6-12(9,10)3-1-2-11-4(3)5(7)8/h1-2H,(H,7,8)(H2,6,9,10)
InChIKey
NRAVSUNXRBRPRE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sccc1S(=O)(=O)N
Isomeric Smiles
c1(S(=O)(=O)N)c(C(=O)O)scc1
Calculated Properties
JChem
Acid pKa
3.0659575
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.2523658
LogD (pH = 7.4)
-3.318122
Log P
0.14974086
Molar Refractivity
42.362
Polarizability
16.935793
Polar Surface Area
97.46
Rotatable Bonds
2
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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