Molecule

ID:32603

General Information
Structure
MolImage
Molecular Formula
C₆H₄BBrF₂O₂
Molecular Mass
236.8065664
Exact Mass
235.94557821
Charge
0
InChI
InChI=1S/C6H4BBrF2O2/c8-6-4(10)2-1-3(9)5(6)7(11)12/h1-2,11-12H
InChIKey
CVXDUHUMVYJZPU-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1Br)B(O)O)F
Isomeric Smiles
c1(c(ccc(c1Br)F)F)B(O)O
Calculated Properties
JChem
Acid pKa
7.768794
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.70828
LogD (pH = 7.4)
2.5564592
Log P
2.7106
Molar Refractivity
38.6591
Polarizability
16.176716
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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