Molecule

ID:32891

General Information
Structure
MolImage
Molecular Formula
C₇H₅BBrF₃O₃
Molecular Mass
284.8230096
Exact Mass
283.94672108
Charge
0
InChI
InChI=1S/C7H5BBrF3O3/c9-4-1-2-6(15-7(10,11)12)5(3-4)8(13)14/h1-3,13-14H
InChIKey
GLPYFDWQKJBUGP-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)B(O)O)OC(F)(F)F
Isomeric Smiles
c1(c(ccc(c1)Br)OC(F)(F)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.241567
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1133175
LogD (pH = 7.4)
4.0559506
Log P
4.1141
Molar Refractivity
41.2966
Polarizability
18.77123
Polar Surface Area
49.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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