Molecule

ID:95072

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrF₃O₂
Molecular Mass
269.0153696
Exact Mass
267.93467603
Charge
0
InChI
InChI=1S/C8H4BrF3O2/c9-5-3-1-2-4(8(10,11)12)6(5)7(13)14/h1-3H,(H,13,14)
InChIKey
AZERNJLIPMDNFQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Br)cccc1C(F)(F)F
Isomeric Smiles
FC(c1c(c(ccc1)Br)C(=O)O)(F)F
Calculated Properties
JChem
Acid pKa
2.285204
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.23396051
LogD (pH = 7.4)
-0.2409014
Log P
3.2774298
Molar Refractivity
46.9107
Polarizability
17.242338
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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