Molecule

ID:64071

General Information
Structure
MolImage
Molecular Formula
C₆H₅BBrFO₂
Molecular Mass
218.8161032
Exact Mass
217.95500002
Charge
0
InChI
InChI=1S/C6H5BBrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H
InChIKey
PKZHIIVZRPUZSU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)F)B(O)O
Isomeric Smiles
c1(B(O)O)c(cc(cc1)Br)F
Calculated Properties
JChem
Acid pKa
8.167567
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5701723
LogD (pH = 7.4)
2.502951
Log P
2.5711
Molar Refractivity
38.4427
Polarizability
16.249186
Polar Surface Area
40.46
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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