Molecule

ID:32824

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BFO₃
Molecular Mass
246.0419832
Exact Mass
246.08635286
Charge
0
InChI
InChI=1S/C13H12BFO3/c15-13-8-11(6-7-12(13)14(16)17)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
InChIKey
PQWKGFALWCOVTC-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1F)OCc1ccccc1)O
Isomeric Smiles
c1(c(cc(cc1)OCc1ccccc1)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.312593
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3025355
LogD (pH = 7.4)
3.2533424
Log P
3.3032
Molar Refractivity
61.8957
Polarizability
25.302536
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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