Molecule

ID:87909

General Information
Structure
MolImage
Molecular Formula
C₅H₄BBrClNO₂
Molecular Mass
236.25876
Exact Mass
234.92069845
Charge
0
InChI
InChI=1S/C5H4BBrClNO2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2,10-11H
InChIKey
OEBDNRIHMPUZNU-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc(c(c1)B(O)O)Cl
Isomeric Smiles
n1c(cc(c(c1)Cl)B(O)O)Br
Calculated Properties
JChem
Acid pKa
8.145349
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0342238
LogD (pH = 7.4)
1.9637507
Log P
2.0352
Molar Refractivity
41.7164
Polarizability
17.655012
Polar Surface Area
53.35
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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