Molecule

ID:21422

General Information
Structure
MolImage
Molecular Formula
C₇H₃BrClF₃O₂S
Molecular Mass
323.5147296
Exact Mass
321.86777468
Charge
0
InChI
InChI=1S/C7H3BrClF3O2S/c8-4-1-2-6(15(9,13)14)5(3-4)7(10,11)12/h1-3H
InChIKey
YFXYEMZYOMNQLD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(F)(F)F)S(=O)(=O)Cl
Isomeric Smiles
c1c(cc(c(c1)S(=O)(=O)Cl)C(F)(F)F)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.56615
LogD (pH = 7.4)
3.56615
Log P
3.56615
Molar Refractivity
53.8487
Polarizability
21.05148
Polar Surface Area
34.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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