Molecule

ID:99182

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrF₃O
Molecular Mass
255.0318496
Exact Mass
253.95541147
Charge
0
InChI
InChI=1S/C8H6BrF3O/c9-6-3-1-2-4-7(6)13-5-8(10,11)12/h1-4H,5H2
InChIKey
KCDNGJIKOVCQKW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1OCC(F)(F)F
Isomeric Smiles
Brc1c(cccc1)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.857752
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5394235
LogD (pH = 7.4)
3.5394235
Log P
3.5394235
Molar Refractivity
45.5941
Polarizability
17.22646
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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