Molecule

ID:75833

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrO₄S
Molecular Mass
281.12366
Exact Mass
279.94049177
Charge
0
InChI
InChI=1S/C8H9BrO4S/c1-12-8-4-3-6(5-7(8)9)13-14(2,10)11/h3-5H,1-2H3
InChIKey
OKYUXDVBQAPOJE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Br)OS(=O)(=O)C
Isomeric Smiles
O=S(=O)(Oc1cc(c(cc1)OC)Br)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6866269
LogD (pH = 7.4)
1.6866269
Log P
1.6866269
Molar Refractivity
54.8774
Polarizability
22.569736
Polar Surface Area
52.6
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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