Molecule

ID:99476

General Information
Structure
MolImage
Molecular Formula
C₈H₇BF₄O₃
Molecular Mass
237.9439928
Exact Mass
238.04243736
Charge
0
InChI
InChI=1S/C8H7BF4O3/c10-6-3-5(9(14)15)1-2-7(6)16-4-8(11,12)13/h1-3,14-15H,4H2
InChIKey
DPSYYQDRJMHAGP-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(ccc1OCC(F)(F)F)B(O)O
Isomeric Smiles
B(c1cc(c(cc1)OCC(F)(F)F)F)(O)O
Calculated Properties
JChem
Acid pKa
8.716064
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5013375
LogD (pH = 7.4)
2.481224
Log P
2.5016
Molar Refractivity
42.7332
Polarizability
17.275133
Polar Surface Area
49.69
Rotatable Bonds
4
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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