Molecule

ID:86116

General Information
Structure
MolImage
Molecular Formula
C₆H₃Cl₃OS
Molecular Mass
229.51142
Exact Mass
227.89701876
Charge
0
InChI
InChI=1S/C6H3Cl3OS/c7-2-4(10)5-1-3(8)6(9)11-5/h1H,2H2
InChIKey
OUAXIWPMWPAZMA-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1sc(c(c1)Cl)Cl
Isomeric Smiles
s1c(cc(c1Cl)Cl)C(=O)CCl
Calculated Properties
JChem
Acid pKa
14.013021
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3552039
LogD (pH = 7.4)
3.3552036
Log P
3.3552039
Molar Refractivity
46.8734
Polarizability
18.661592
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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