Molecule

ID:32736

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BFO₃
Molecular Mass
183.9726032
Exact Mass
184.0707028
Charge
0
InChI
InChI=1S/C8H10BFO3/c1-2-13-6-3-4-7(9(11)12)8(10)5-6/h3-5,11-12H,2H2,1H3
InChIKey
OPBZIEMMNXUXAK-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(c(c1)F)B(O)O
Isomeric Smiles
c1(c(cc(cc1)OCC)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.316141
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8684409
LogD (pH = 7.4)
1.8196261
Log P
1.8691
Molar Refractivity
42.0317
Polarizability
17.607512
Polar Surface Area
49.69
Rotatable Bonds
3
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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