Molecule

ID:90128

General Information
Structure
MolImage
Molecular Formula
C₅H₄BBrClNO₂
Molecular Mass
236.25876
Exact Mass
234.92069845
Charge
0
InChI
InChI=1S/C5H4BBrClNO2/c7-4-1-5(8)9-2-3(4)6(10)11/h1-2,10-11H
InChIKey
LFWCFEIUOQWFAY-UHFFFAOYSA-N
Canonic Smiles
OB(c1cnc(cc1Br)Cl)O
Isomeric Smiles
n1cc(c(cc1Cl)Br)B(O)O
Calculated Properties
JChem
Acid pKa
8.126512
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0073805
LogD (pH = 7.4)
1.934041
Log P
2.0084
Molar Refractivity
41.9355
Polarizability
17.642673
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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