Molecule

ID:100035

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrF₃OS
Molecular Mass
287.0968496
Exact Mass
285.92748247
Charge
0
InChI
InChI=1S/C8H6BrF3OS/c1-14-7-3-2-5(4-6(7)9)13-8(10,11)12/h2-4H,1H3
InChIKey
QCIMZFYEUFLMBB-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1Br)OC(F)(F)F
Isomeric Smiles
Brc1c(ccc(c1)OC(F)(F)F)SC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.801327
LogD (pH = 7.4)
4.801327
Log P
4.801327
Molar Refractivity
49.51
Polarizability
20.216879
Polar Surface Area
9.23
Rotatable Bonds
3
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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