Molecule

ID:88749

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO₂S
Molecular Mass
260.10774
Exact Mass
258.93026144
Charge
0
InChI
InChI=1S/C8H6BrNO2S/c1-13(11,12)8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
InChIKey
PUMSPSJVENMDOP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1S(=O)(=O)C)Br
Isomeric Smiles
N#Cc1c(cc(cc1)Br)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.585653
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4384031
LogD (pH = 7.4)
1.4384031
Log P
1.4384031
Molar Refractivity
53.406
Polarizability
21.084885
Polar Surface Area
57.93
Rotatable Bonds
1
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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