Molecule

ID:85191

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄Cl₄N₂O₂S
Molecular Mass
404.13946
Exact Mass
401.95300942
Charge
0
InChI
InChI=1S/C13H14Cl4N2O2S/c14-10-7-22(20,21)8-11(10)19-12(13(15,16)17)18-6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19)
InChIKey
BZYTUPUKUQEHOS-UHFFFAOYSA-N
Canonic Smiles
ClC1CS(=O)(=O)CC1/N=C(\C(Cl)(Cl)Cl)/NCc1ccccc1
Isomeric Smiles
S1(=O)(=O)CC(/N=C(\C(Cl)(Cl)Cl)/NCc2ccccc2)C(C1)Cl
Calculated Properties
JChem
Acid pKa
18.701374
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4619436
LogD (pH = 7.4)
2.4620662
Log P
2.4620676
Molar Refractivity
90.7291
Polarizability
36.0947
Polar Surface Area
58.53
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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