Molecule

ID:21473

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO₂S
Molecular Mass
236.08634
Exact Mass
234.93026144
Charge
0
InChI
InChI=1S/C6H6BrNO2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,(H2,8,9,10)
InChIKey
MUBJNMWVQGHHLG-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1cccc(c1)Br)N
Calculated Properties
JChem
Acid pKa
9.56992
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3479965
LogD (pH = 7.4)
1.3454372
Log P
1.3480293
Molar Refractivity
45.8387
Polarizability
18.583595
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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