Molecule

ID:65832

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₂O₃S
Molecular Mass
267.12902
Exact Mass
265.95712048
Charge
0
InChI
InChI=1S/C9H8Cl2O3S/c1-6(12)4-7-2-3-8(10)9(5-7)15(11,13)14/h2-3,5H,4H2,1H3
InChIKey
QOOVTTWBAKLLPL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cc1ccc(c(c1)S(=O)(=O)Cl)Cl
Isomeric Smiles
c1c(c(cc(c1)CC(=O)C)S(=O)(=O)Cl)Cl
Calculated Properties
JChem
Acid pKa
13.939052
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4909673
LogD (pH = 7.4)
2.4909673
Log P
2.4909673
Molar Refractivity
59.9157
Polarizability
23.986698
Polar Surface Area
51.21
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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