Molecule

ID:93189

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrF₃O
Molecular Mass
269.0584296
Exact Mass
267.97106154
Charge
0
InChI
InChI=1S/C9H8BrF3O/c1-14-8-3-2-6(5-10)4-7(8)9(11,12)13/h2-4H,5H2,1H3
InChIKey
FZICFAROPYFJMF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(F)(F)F)CBr
Isomeric Smiles
O(c1c(cc(cc1)CBr)C(F)(F)F)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4661603
LogD (pH = 7.4)
3.4661603
Log P
3.4661603
Molar Refractivity
51.3453
Polarizability
18.881632
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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