Molecule

ID:95610

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrF₃O₃S
Molecular Mass
319.0956496
Exact Mass
317.91731171
Charge
0
InChI
InChI=1S/C8H6BrF3O3S/c9-6(7(14,15)8(10,11)12)5(13)4-2-1-3-16-4/h1-3,6,14-15H
InChIKey
ACOPGDFDXPPWFE-UHFFFAOYSA-N
Canonic Smiles
BrC(C(C(F)(F)F)(O)O)C(=O)c1cccs1
Isomeric Smiles
s1c(ccc1)C(=O)C(C(C(F)(F)F)(O)O)Br
Calculated Properties
JChem
Acid pKa
4.466618
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4397511
LogD (pH = 7.4)
-0.52999026
Log P
2.5136473
Molar Refractivity
53.7126
Polarizability
20.568518
Polar Surface Area
57.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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