Molecule

ID:65701

General Information
Structure
Molecular Formula
C₆H₅ClO₂S
Molecular Mass
176.6207
Exact Mass
175.96987808
Charge
0
InChI
InChI=1S/C6H5ClO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3
InChIKey
ZWKYYONTMGVPSP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1Cl
Isomeric Smiles
c1(c(ccs1)Cl)C(=O)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4936488
LogD (pH = 7.4)
2.4936488
Log P
2.4936488
Molar Refractivity
39.778
Polarizability
15.458203
Polar Surface Area
26.3
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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