Molecule

ID:87180

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrO₃S
Molecular Mass
237.0711
Exact Mass
235.91427702
Charge
0
InChI
InChI=1S/C6H5BrO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
InChIKey
PXACTUVBBMDKRW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)S(=O)(=O)O
Isomeric Smiles
Brc1ccc(cc1)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.8538105
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.45349318
LogD (pH = 7.4)
-0.45349362
Log P
1.9229052
Molar Refractivity
44.3033
Polarizability
17.968899
Polar Surface Area
54.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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