Molecule

ID:32908

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BF₃O₃
Molecular Mass
233.9801096
Exact Mass
234.06750924
Charge
0
InChI
InChI=1S/C9H10BF3O3/c1-2-16-8-4-3-6(9(11,12)13)5-7(8)10(14)15/h3-5,14-15H,2H2,1H3
InChIKey
IOCXELVDHLDNMQ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1B(O)O)C(F)(F)F
Isomeric Smiles
c1(cc(ccc1OCC)C(F)(F)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.321475
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.611749
LogD (pH = 7.4)
2.5634983
Log P
2.6124
Molar Refractivity
47.789
Polarizability
19.139666
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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