Molecule

ID:135444

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClS₂
Molecular Mass
176.6869
Exact Mass
175.95211984
Charge
0
InChI
InChI=1S/C6H5ClS2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
InChIKey
HCDLDZCJYMCKQH-UHFFFAOYSA-N
Canonic Smiles
Sc1ccc(c(c1)S)Cl
Isomeric Smiles
c1cc(c(cc1S)S)Cl
Calculated Properties
JChem
Acid pKa
5.0480356
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.173239
LogD (pH = 7.4)
0.3877442
Log P
2.7637048
Molar Refractivity
46.8824
Polarizability
18.28277
Polar Surface Area
0.0
Rotatable Bonds
0
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
No Data Available
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Molecule Details
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References
Bioactivity
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