Molecule
ID:57725
General Information
Molecular Formula
C₇H₅NS₃
Molecular Mass
199.3163
Exact Mass
198.95841217
Charge
0
InChI
InChI=1S/C7H5NS3/c9-7-8-5(4-11-7)6-2-1-3-10-6/h1-4H,(H,8,9)
InChIKey
XQKXMSMXFMHYTE-UHFFFAOYSA-N
Canonic Smiles
Sc1scc(n1)c1cccs1
Isomeric Smiles
n1c(c2sccc2)csc1S
Calculated Properties
JChem
Acid pKa
7.3671346
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2140787
LogD (pH = 7.4)
2.9191558
Log P
3.2197194
Molar Refractivity
50.4036
Polarizability
20.78915
Polar Surface Area
12.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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