Molecule

ID:32804

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BFO₃
Molecular Mass
212.0257632
Exact Mass
212.10200293
Charge
0
InChI
InChI=1S/C10H14BFO3/c1-7(2)6-15-10-4-8(11(13)14)3-9(12)5-10/h3-5,7,13-14H,6H2,1-2H3
InChIKey
KLKWZMKGTIQLOG-UHFFFAOYSA-N
Canonic Smiles
CC(COc1cc(F)cc(c1)B(O)O)C
Isomeric Smiles
c1(cc(cc(c1)OCC(C)C)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.491296
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7400596
LogD (pH = 7.4)
2.7068343
Log P
2.7405
Molar Refractivity
51.0273
Polarizability
21.262762
Polar Surface Area
49.69
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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