Molecule

ID:42704

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrF₃O
Molecular Mass
241.0052696
Exact Mass
239.93976141
Charge
0
InChI
InChI=1S/C7H4BrF3O/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3,12H
InChIKey
PDPGERGWEOJVDC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(F)(F)F)O
Isomeric Smiles
c1c(cc(c(c1)O)C(F)(F)F)Br
Calculated Properties
JChem
Acid pKa
7.9099884
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3146074
LogD (pH = 7.4)
3.2002869
Log P
3.3162816
Molar Refractivity
41.6354
Polarizability
15.401591
Polar Surface Area
20.23
Rotatable Bonds
1
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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