Molecule

ID:98966

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrF₃O₂
Molecular Mass
285.0578296
Exact Mass
283.96597616
Charge
0
InChI
InChI=1S/C9H8BrF3O2/c1-14-7-3-2-6(5-10)8(4-7)15-9(11,12)13/h2-4H,5H2,1H3
InChIKey
WTIDQDJNMQCCNS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)OC(F)(F)F)CBr
Isomeric Smiles
BrCc1c(cc(cc1)OC)OC(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.0194235
LogD (pH = 7.4)
4.0194235
Log P
4.0194235
Molar Refractivity
48.4419
Polarizability
19.69247
Polar Surface Area
18.46
Rotatable Bonds
4
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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