Molecule

ID:32753

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(8(10,11)12)4-6(7)9(13)14/h2-4,13-14H,1H3
InChIKey
PXDQUMRSSQYJSX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1B(O)O)C(F)(F)F
Isomeric Smiles
c1(c(ccc(c1)C(F)(F)F)OC)B(O)O
Calculated Properties
JChem
Acid pKa
8.324469
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2692535
LogD (pH = 7.4)
2.221316
Log P
2.2699
Molar Refractivity
43.0404
Polarizability
17.34917
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
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References
Bioactivity
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