Molecule

ID:97758

General Information
Structure
MolImage
Molecular Formula
C₈H₆BF₃O₃
Molecular Mass
217.9376496
Exact Mass
218.03620911
Charge
0
InChI
InChI=1S/C8H6BF3O3/c10-8(11,12)7-3-6(9(14)15)2-1-5(7)4-13/h1-4,14-15H
InChIKey
OQDHNEKEJVPVDS-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1C(F)(F)F)B(O)O
Isomeric Smiles
O=Cc1c(cc(cc1)B(O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.512298
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1976802
LogD (pH = 7.4)
2.1659658
Log P
2.1981
Molar Refractivity
43.1612
Polarizability
16.76198
Polar Surface Area
57.53
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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