Molecule

ID:92331

General Information
Structure
MolImage
Molecular Formula
C₆H₄BCl₃O₂
Molecular Mass
225.26476
Exact Mass
223.93699281
Charge
0
InChI
InChI=1S/C6H4BCl3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,11-12H
InChIKey
OPBCCRZCYTUJMS-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(c(c1)B(O)O)Cl
Isomeric Smiles
B(c1c(c(cc(c1)Cl)Cl)Cl)(O)O
Calculated Properties
JChem
Acid pKa
8.230053
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1929965
LogD (pH = 7.4)
3.1341898
Log P
3.1938
Molar Refractivity
45.0179
Polarizability
19.337734
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
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Molecule Details
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References
Bioactivity
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