Molecule

ID:78809

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈Cl₂O₄S
Molecular Mass
319.16052
Exact Mass
317.9520351
Charge
0
InChI
InChI=1S/C12H8Cl2O4S/c13-7-1-3-9(15)11(5-7)19(17,18)12-6-8(14)2-4-10(12)16/h1-6,15-16H
InChIKey
LYNCCKPDWATQNR-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1S(=O)(=O)c1cc(Cl)ccc1O)Cl
Isomeric Smiles
S(=O)(=O)(c1c(ccc(c1)Cl)O)c1c(ccc(c1)Cl)O
Calculated Properties
JChem
Acid pKa
6.989683
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.8152213
LogD (pH = 7.4)
4.132095
Log P
4.829039
Molar Refractivity
73.1616
Polarizability
29.444876
Polar Surface Area
74.6
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
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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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