Molecule

ID:32939

General Information
Structure
MolImage
Molecular Formula
C₇H₅NO₂S₂
Molecular Mass
199.2501
Exact Mass
198.97617041
Charge
0
InChI
InChI=1S/C7H5NO2S2/c1-11-7-4(3-8)2-5(12-7)6(9)10/h2H,1H3,(H,9,10)
InChIKey
YRDBBAGWMJGPKF-UHFFFAOYSA-N
Canonic Smiles
CSc1sc(cc1C#N)C(=O)O
Isomeric Smiles
c1(cc(c(s1)SC)C#N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3224213
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.032462664
LogD (pH = 7.4)
-1.2272353
Log P
2.1940193
Molar Refractivity
47.8445
Polarizability
18.176569
Polar Surface Area
61.09
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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