Molecule

ID:100896

General Information
Structure
MolImage
Molecular Formula
C₅H₆BrF₃O₂
Molecular Mass
234.9991496
Exact Mass
233.95032609
Charge
0
InChI
InChI=1S/C5H6BrF3O2/c1-2(5(7,8)9)3(6)4(10)11/h2-3H,1H3,(H,10,11)
InChIKey
QTQIBOJDKKPPQG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(F)(F)F)C)Br
Isomeric Smiles
O=C(C(Br)C(C(F)(F)F)C)O
Calculated Properties
JChem
Acid pKa
2.8371725
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.45898852
LogD (pH = 7.4)
-1.3906013
Log P
2.1563416
Molar Refractivity
34.6508
Polarizability
13.462135
Polar Surface Area
37.3
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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