Molecule

ID:32907

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂BF₃O₃
Molecular Mass
296.0494896
Exact Mass
296.0831593
Charge
0
InChI
InChI=1S/C14H12BF3O3/c16-14(17,18)11-6-7-13(12(8-11)15(19)20)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2
InChIKey
NWZHBEJEZSNEIF-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(ccc1OCc1ccccc1)C(F)(F)F)O
Isomeric Smiles
c1(cc(ccc1OCc1ccccc1)C(F)(F)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.316762
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.0458417
LogD (pH = 7.4)
3.9970937
Log P
4.0465
Molar Refractivity
67.653
Polarizability
26.71277
Polar Surface Area
49.69
Rotatable Bonds
5
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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