Molecule

ID:32850

General Information
Structure
MolImage
Molecular Formula
C₈H₉BF₂O₃
Molecular Mass
201.9630664
Exact Mass
202.06128099
Charge
0
InChI
InChI=1S/C8H9BF2O3/c1-2-14-5-3-6(10)8(9(12)13)7(11)4-5/h3-4,12-13H,2H2,1H3
InChIKey
MCHIBZJJQDCWMG-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(F)c(c(c1)F)B(O)O
Isomeric Smiles
c1(c(cc(cc1F)OCC)F)B(O)O
Calculated Properties
JChem
Acid pKa
7.801531
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.006448
LogD (pH = 7.4)
1.863967
Log P
2.0086
Molar Refractivity
42.2481
Polarizability
17.407303
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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