Molecule

ID:94072

General Information
Structure
MolImage
Molecular Formula
C₇H₇BF₂O₃
Molecular Mass
187.9364864
Exact Mass
188.04563092
Charge
0
InChI
InChI=1S/C7H7BF2O3/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,11-12H,1H3
InChIKey
PKWMIAHGHFOLHX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1F)F)B(O)O
Isomeric Smiles
B(c1cc(c(c(c1)F)F)OC)(O)O
Calculated Properties
JChem
Acid pKa
8.5492325
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6657145
LogD (pH = 7.4)
1.6364993
Log P
1.6661
Molar Refractivity
37.4995
Polarizability
15.59919
Polar Surface Area
49.69
Rotatable Bonds
2
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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