Molecule

ID:97481

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BFNO₄
Molecular Mass
253.0346232
Exact Mass
253.09216652
Charge
0
InChI
InChI=1S/C11H13BFNO4/c13-10-6-8(5-9(7-10)12(16)17)11(15)14-1-3-18-4-2-14/h5-7,16-17H,1-4H2
InChIKey
JTGJWGMJQRLWIY-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(cc(c1)B(O)O)C(=O)N1CCOCC1
Isomeric Smiles
B(c1cc(cc(c1)C(=O)N1CCOCC1)F)(O)O
Calculated Properties
JChem
Acid pKa
8.443451
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5803082
LogD (pH = 7.4)
0.5433773
Log P
0.5808
Molar Refractivity
58.7662
Polarizability
23.48361
Polar Surface Area
70.0
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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