Molecule

ID:94971

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BFNO₄
Molecular Mass
269.0770832
Exact Mass
269.12346665
Charge
0
InChI
InChI=1S/C12H17BFNO4/c1-12(2,3)19-11(16)15-7-8-4-5-9(14)6-10(8)13(17)18/h4-6,17-18H,7H2,1-3H3,(H,15,16)
InChIKey
LQNCBYFATHDYFO-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1ccc(cc1B(O)O)F
Isomeric Smiles
Fc1cc(c(cc1)CNC(=O)OC(C)(C)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.4942465
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.1817625
LogD (pH = 7.4)
2.1487536
Log P
2.1822
Molar Refractivity
64.1663
Polarizability
26.215502
Polar Surface Area
78.79
Rotatable Bonds
5
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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