Molecule

ID:98079

General Information
Structure
MolImage
Molecular Formula
C₈H₈BFO₅
Molecular Mass
213.9555232
Exact Mass
214.04488198
Charge
0
InChI
InChI=1S/C8H8BFO5/c10-6-1-5(9(13)14)2-7(3-6)15-4-8(11)12/h1-3,13-14H,4H2,(H,11,12)
InChIKey
AZIUTOMDLIOGHF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cc(F)cc(c1)B(O)O
Isomeric Smiles
B(c1cc(cc(c1)F)OCC(=O)O)(O)O
Calculated Properties
JChem
Acid pKa
2.7469335
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.637411
LogD (pH = 7.4)
-2.6022336
Log P
1.0684
Molar Refractivity
43.3677
Polarizability
18.290934
Polar Surface Area
86.99
Rotatable Bonds
4
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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