Molecule

ID:52947

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrF₃O
Molecular Mass
255.0318496
Exact Mass
253.95541147
Charge
0
InChI
InChI=1S/C8H6BrF3O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4,7,13H/t7-/m1/s1
InChIKey
PHWPRSZULISLMK-SSDOTTSWSA-N
Canonic Smiles
O[C@@H](C(F)(F)F)c1ccc(cc1)Br
Isomeric Smiles
c1c(ccc(c1)[C@@H](O)C(F)(F)F)Br
Calculated Properties
JChem
Acid pKa
10.7411785
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9895096
LogD (pH = 7.4)
2.9893143
Log P
2.989512
Molar Refractivity
45.617
Polarizability
17.168102
Polar Surface Area
20.23
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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