Molecule

ID:18435

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrF₃O₂
Molecular Mass
269.0153696
Exact Mass
267.93467603
Charge
0
InChI
InChI=1S/C8H4BrF3O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
InChIKey
AMZBKZQMAZWIJM-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1)C(F)(F)F)C(=O)O
Isomeric Smiles
C(=O)(c1cc(cc(c1)C(F)(F)F)Br)O
Calculated Properties
JChem
Acid pKa
3.8003657
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5755874
LogD (pH = 7.4)
0.015215183
Log P
3.2774298
Molar Refractivity
46.9107
Polarizability
17.238873
Polar Surface Area
37.3
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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