Molecule

ID:54686

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrF₃O₂S
Molecular Mass
289.0696696
Exact Mass
287.90674703
Charge
0
InChI
InChI=1S/C7H4BrF3O2S/c8-5-1-3-6(4-2-5)14(12,13)7(9,10)11/h1-4H
InChIKey
BRNFLBCPGQCBQQ-UHFFFAOYSA-N
Canonic Smiles
FC(S(=O)(=O)c1ccc(cc1)Br)(F)F
Isomeric Smiles
c1(ccc(cc1)S(=O)(=O)C(F)(F)F)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6907177
LogD (pH = 7.4)
3.6907177
Log P
3.6907177
Molar Refractivity
47.5144
Polarizability
19.035704
Polar Surface Area
34.14
Rotatable Bonds
2
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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