Molecule

ID:83056

General Information
Structure
MolImage
Molecular Formula
C₅H₄BBrClNO₂
Molecular Mass
236.25876
Exact Mass
234.92069845
Charge
0
InChI
InChI=1S/C5H4BBrClNO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2,10-11H
InChIKey
VDOTXMKSABQXLA-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)B(O)O)Cl
Isomeric Smiles
n1c(c(cc(c1)Br)B(O)O)Cl
Calculated Properties
JChem
Acid pKa
7.9947586
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0070198
LogD (pH = 7.4)
1.9104435
Log P
2.0084
Molar Refractivity
41.9355
Polarizability
17.648685
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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