Molecule

ID:32678

General Information
Structure
MolImage
Molecular Formula
C₇H₅BClF₃O₂
Molecular Mass
224.3726096
Exact Mass
224.00232214
Charge
0
InChI
InChI=1S/C7H5BClF3O2/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,13-14H
InChIKey
YVMXEHZEYONARR-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(ccc1Cl)C(F)(F)F)O
Isomeric Smiles
c1(c(ccc(c1)C(F)(F)F)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
8.315979
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.0399406
LogD (pH = 7.4)
2.991109
Log P
3.0406
Molar Refractivity
41.382
Polarizability
16.794407
Polar Surface Area
40.46
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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