Molecule

ID:22576

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrFO₂S
Molecular Mass
267.1153232
Exact Mass
265.94124072
Charge
0
InChI
InChI=1S/C8H8BrFO2S/c1-5-3-8(13(2,11)12)6(9)4-7(5)10/h3-4H,1-2H3
InChIKey
DKCSMZJMLABZBI-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(Br)c(cc1C)S(=O)(=O)C
Isomeric Smiles
c1(c(cc(c(c1)S(=O)(=O)C)Br)F)C
Calculated Properties
JChem
Acid pKa
19.64258
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2384303
LogD (pH = 7.4)
2.2384303
Log P
2.2384303
Molar Refractivity
52.942
Polarizability
20.805239
Polar Surface Area
34.14
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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