Molecule

ID:32688

General Information
Structure
MolImage
Molecular Formula
C₇H₅BClF₃O₂
Molecular Mass
224.3726096
Exact Mass
224.00232214
Charge
0
InChI
InChI=1S/C7H5BClF3O2/c9-5-3-1-2-4(7(10,11)12)6(5)8(13)14/h1-3,13-14H
InChIKey
ARGDVPMTQZNUBG-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(Cl)cccc1C(F)(F)F)O
Isomeric Smiles
c1ccc(c(c1C(F)(F)F)B(O)O)Cl
Calculated Properties
JChem
Acid pKa
8.060163
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.0394125
LogD (pH = 7.4)
2.9550881
Log P
3.0406
Molar Refractivity
41.382
Polarizability
16.796694
Polar Surface Area
40.46
Rotatable Bonds
2
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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