Molecule

ID:32677

General Information
Structure
MolImage
Molecular Formula
C₇H₅BClF₃O₃
Molecular Mass
240.3720096
Exact Mass
239.99723676
Charge
0
InChI
InChI=1S/C7H5BClF3O3/c9-6-2-1-4(15-7(10,11)12)3-5(6)8(13)14/h1-3,13-14H
InChIKey
BAEHYECKXGVYKR-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(ccc1Cl)OC(F)(F)F)O
Isomeric Smiles
c1(c(ccc(c1)OC(F)(F)F)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
8.277195
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.839579
LogD (pH = 7.4)
3.7864594
Log P
3.8403
Molar Refractivity
38.4786
Polarizability
17.59555
Polar Surface Area
49.69
Rotatable Bonds
3
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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