Molecule

ID:12405

General Information
Structure
MolImage
Molecular Formula
C₇H₇BF₂O₃
Molecular Mass
187.9364864
Exact Mass
188.04563092
Charge
0
InChI
InChI=1S/C7H7BF2O3/c1-13-7-3-5(9)4(8(11)12)2-6(7)10/h2-3,11-12H,1H3
InChIKey
BRMUXDWCSVTVPQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(F)c(cc1F)B(O)O
Isomeric Smiles
c1(c(cc(c(c1)B(O)O)F)OC)F
Calculated Properties
JChem
Acid pKa
8.164732
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6651663
LogD (pH = 7.4)
1.597536
Log P
1.6661
Molar Refractivity
37.4995
Polarizability
15.603589
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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