Molecule

ID:96903

General Information
Structure
MolImage
Molecular Formula
C₆H₅BBrFO₂
Molecular Mass
218.8161032
Exact Mass
217.95500002
Charge
0
InChI
InChI=1S/C6H5BBrFO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H
InChIKey
UVKKALLRVWTDOY-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(Br)cc(c1)B(O)O
Isomeric Smiles
B(c1cc(cc(c1)F)Br)(O)O
Calculated Properties
JChem
Acid pKa
8.509374
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5706775
LogD (pH = 7.4)
2.5387573
Log P
2.5711
Molar Refractivity
38.4427
Polarizability
16.247648
Polar Surface Area
40.46
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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