Molecule

ID:32880

General Information
Structure
MolImage
Molecular Formula
C₈H₈BF₃O₃
Molecular Mass
219.9535296
Exact Mass
220.05185918
Charge
0
InChI
InChI=1S/C8H8BF3O3/c1-15-7-3-2-5(9(13)14)4-6(7)8(10,11)12/h2-4,13-14H,1H3
InChIKey
BUSMBMGODABSIN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(F)(F)F)B(O)O
Isomeric Smiles
c1(cc(c(cc1)OC)C(F)(F)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.791585
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2696793
LogD (pH = 7.4)
2.252713
Log P
2.2699
Molar Refractivity
43.0404
Polarizability
17.347937
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
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Molecule Details
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References
Bioactivity
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