Molecule

ID:93752

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrF₃O
Molecular Mass
253.0159696
Exact Mass
251.93976141
Charge
0
InChI
InChI=1S/C8H4BrF3O/c9-3-6(13)7-4(10)1-2-5(11)8(7)12/h1-2H,3H2
InChIKey
QHDMYLKOXLOJJY-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1c(F)ccc(c1F)F
Isomeric Smiles
BrCC(=O)c1c(c(ccc1F)F)F
Calculated Properties
JChem
Acid pKa
13.679941
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6818383
LogD (pH = 7.4)
2.681838
Log P
2.6818383
Molar Refractivity
44.8467
Polarizability
16.482061
Polar Surface Area
17.07
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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