Molecule

ID:82913

General Information
Structure
Molecular Formula
C₁₃H₁₁Cl₂NO₃S
Molecular Mass
332.20234
Exact Mass
330.98366958
Charge
0
InChI
InChI=1S/C13H11Cl2NO3S/c1-3-19-13(17)10-11(15)8-6-7(14)4-5-9(8)16-12(10)20(2)18/h4-6H,3H2,1-2H3
InChIKey
AWXPHYBYBRYCCA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(nc2c(c1Cl)cc(cc2)Cl)S(=O)C
Isomeric Smiles
n1c(c(c(c2cc(ccc12)Cl)Cl)C(=O)OCC)S(=O)C
Calculated Properties
JChem
Acid pKa
18.908373
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0271468
LogD (pH = 7.4)
3.0271468
Log P
3.0271468
Molar Refractivity
81.0379
Polarizability
32.46504
Polar Surface Area
56.26
Rotatable Bonds
4
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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