Molecule

ID:10166

General Information
Structure
MolImage
Molecular Formula
C₇H₅Cl₂NO₂S
Molecular Mass
238.0911
Exact Mass
236.94180477
Charge
0
InChI
InChI=1S/C7H5Cl2NO2S/c8-5-1-4(2-6(9)10-5)13-3-7(11)12/h1-2H,3H2,(H,11,12)
InChIKey
RMEPHJNBCRKTHN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1cc(Cl)nc(c1)Cl
Isomeric Smiles
c1c(nc(cc1SCC(=O)O)Cl)Cl
Calculated Properties
JChem
Acid pKa
2.8332255
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.41299716
LogD (pH = 7.4)
-1.2924654
Log P
2.1988835
Molar Refractivity
54.6244
Polarizability
20.71387
Polar Surface Area
50.19
Rotatable Bonds
3
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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