Molecule

ID:21402

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO₂S
Molecular Mass
236.08634
Exact Mass
234.93026144
Charge
0
InChI
InChI=1S/C6H6BrNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
InChIKey
STYQHICBPYRHQK-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
NS(=O)(=O)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
9.675347
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3480035
LogD (pH = 7.4)
1.3459942
Log P
1.3480293
Molar Refractivity
45.8387
Polarizability
18.58333
Polar Surface Area
60.16
Rotatable Bonds
1
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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