Molecule

ID:99682

General Information
Structure
MolImage
Molecular Formula
C₈H₇BF₄O₃
Molecular Mass
237.9439928
Exact Mass
238.04243736
Charge
0
InChI
InChI=1S/C8H7BF4O3/c10-6-1-5(9(14)15)2-7(3-6)16-4-8(11,12)13/h1-3,14-15H,4H2
InChIKey
PNKCVIOQOZYOLD-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(OCC(F)(F)F)cc(c1)B(O)O
Isomeric Smiles
OB(c1cc(cc(c1)F)OCC(F)(F)F)O
Calculated Properties
JChem
Acid pKa
8.488912
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.501157
LogD (pH = 7.4)
2.4677558
Log P
2.5016
Molar Refractivity
42.7332
Polarizability
17.275185
Polar Surface Area
49.69
Rotatable Bonds
4
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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