Molecule

ID:34586

General Information
Structure
MolImage
Molecular Formula
C₅H₅NO₂S₂
Molecular Mass
175.2287
Exact Mass
174.97617041
Charge
0
InChI
InChI=1S/C5H5NO2S2/c1-9-5-6-3(2-10-5)4(7)8/h2H,1H3,(H,7,8)
InChIKey
KTXGEQDZJYTMBM-UHFFFAOYSA-N
Canonic Smiles
CSc1scc(n1)C(=O)O
Isomeric Smiles
c1(nc(sc1)SC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1669283
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.32068196
LogD (pH = 7.4)
-1.4631987
Log P
1.987939
Molar Refractivity
40.3828
Polarizability
15.501939
Polar Surface Area
50.19
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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