Molecule

ID:64063

General Information
Structure
Molecular Formula
C₈H₉BrO₂S
Molecular Mass
249.12486
Exact Mass
247.95066253
Charge
0
InChI
InChI=1S/C8H9BrO2S/c1-2-12(10,11)8-5-3-4-7(9)6-8/h3-6H,2H2,1H3
InChIKey
GMUBLMSOVHRKLE-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1cccc(c1)Br
Isomeric Smiles
c1(cc(ccc1)Br)S(=O)(=O)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.091304
LogD (pH = 7.4)
2.091304
Log P
2.091304
Molar Refractivity
52.35
Polarizability
21.016994
Polar Surface Area
34.14
Rotatable Bonds
2
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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