Molecule

ID:88128

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrO₂S
Molecular Mass
249.12486
Exact Mass
247.95066253
Charge
0
InChI
InChI=1S/C8H9BrO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
InChIKey
JRXBZWXKAYJVRI-UHFFFAOYSA-N
Canonic Smiles
BrCc1cccc(c1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1)CBr)C
Calculated Properties
JChem
Acid pKa
19.695383
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5862917
LogD (pH = 7.4)
1.5862917
Log P
1.5862917
Molar Refractivity
52.912
Polarizability
20.925339
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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