Molecule

ID:44680

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrCl₃O₄S
Molecular Mass
446.52822
Exact Mass
443.83922478
Charge
0
InChI
InChI=1S/C13H8BrCl3O4S/c1-20-11-3-2-7(14)4-12(11)22(18,19)21-13-9(16)5-8(15)6-10(13)17/h2-6H,1H3
InChIKey
CORSCAJPNHYPIU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1S(=O)(=O)Oc1c(Cl)cc(cc1Cl)Cl)Br
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1OC)Br)Oc1c(cc(cc1Cl)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.613287
LogD (pH = 7.4)
5.613287
Log P
5.613287
Molar Refractivity
89.4408
Polarizability
36.075466
Polar Surface Area
52.6
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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