Molecule

ID:75560

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrO₃S
Molecular Mass
313.16706
Exact Mass
311.94557715
Charge
0
InChI
InChI=1S/C12H9BrO3S/c13-10-6-8-12(9-7-10)17(14,15)16-11-4-2-1-3-5-11/h1-9H
InChIKey
ARYXAYIIDXKEDB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)S(=O)(=O)Oc1ccccc1
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Br)Oc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9588244
LogD (pH = 7.4)
3.9588244
Log P
3.9588244
Molar Refractivity
68.5632
Polarizability
27.544014
Polar Surface Area
43.37
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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