Molecule

ID:32650

General Information
Structure
Molecular Formula
C₆H₅BBrFO₂
Molecular Mass
218.8161032
Exact Mass
217.95500002
Charge
0
InChI
InChI=1S/C6H5BBrFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
InChIKey
MVSHYHSMIRBRGU-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(F)cccc1Br)O
Isomeric Smiles
c1(c(cccc1F)Br)B(O)O
Calculated Properties
JChem
Acid pKa
7.9315405
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5695038
LogD (pH = 7.4)
2.4595952
Log P
2.5711
Molar Refractivity
38.4427
Polarizability
16.249332
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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