Molecule

ID:94285

General Information
Structure
MolImage
Molecular Formula
C₇H₇BF₂O₃
Molecular Mass
187.9364864
Exact Mass
188.04563092
Charge
0
InChI
InChI=1S/C7H7BF2O3/c9-7(10)13-6-4-2-1-3-5(6)8(11)12/h1-4,7,11-12H
InChIKey
HTVPSERVQUKECA-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1ccccc1B(O)O)F
Isomeric Smiles
B(c1c(cccc1)OC(F)F)(O)O
Calculated Properties
JChem
Acid pKa
8.357237
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2407005
LogD (pH = 7.4)
2.1960704
Log P
2.2413
Molar Refractivity
37.0756
Polarizability
15.66345
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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