Molecule

ID:10372

General Information
Structure
MolImage
Molecular Formula
C₇H₆BF₃O₃
Molecular Mass
205.9269496
Exact Mass
206.03620911
Charge
0
InChI
InChI=1S/C7H6BF3O3/c9-7(10,11)14-6-3-1-2-5(4-6)8(12)13/h1-4,12-13H
InChIKey
UWDFWVLAHRQSKK-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)OC(F)(F)F)O
Isomeric Smiles
c1cc(cc(c1)B(O)O)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
8.627324
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3219779
LogD (pH = 7.4)
3.2974346
Log P
3.3223
Molar Refractivity
33.6738
Polarizability
15.58238
Polar Surface Area
49.69
Rotatable Bonds
3
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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