Molecule

ID:96946

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄BF₃O₄
Molecular Mass
326.0754696
Exact Mass
326.09372399
Charge
0
InChI
InChI=1S/C15H14BF3O4/c1-22-13-4-2-10(3-5-13)9-23-14-7-11(15(17,18)19)6-12(8-14)16(20)21/h2-8,20-21H,9H2,1H3
InChIKey
PONOBGDQRZFFPE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)COc1cc(cc(c1)C(F)(F)F)B(O)O
Isomeric Smiles
B(c1cc(cc(c1)C(F)(F)F)OCc1ccc(cc1)OC)(O)O
Calculated Properties
JChem
Acid pKa
8.561107
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.7934248
LogD (pH = 7.4)
3.7649717
Log P
3.7938
Molar Refractivity
74.1162
Polarizability
29.270136
Polar Surface Area
58.92
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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