Molecule

ID:64522

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BFNO₄
Molecular Mass
279.0719032
Exact Mass
279.10781659
Charge
0
InChI
InChI=1S/C13H15BFNO4/c1-13(2,3)20-12(17)16-10(14(18)19)7-8-5-4-6-9(15)11(8)16/h4-7,18-19H,1-3H3
InChIKey
AHFAZIPJGLAFSE-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc2c(n1C(=O)OC(C)(C)C)c(F)ccc2)O
Isomeric Smiles
n1(c(cc2c1c(F)ccc2)B(O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.266752
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8072617
LogD (pH = 7.4)
2.7529368
Log P
2.808
Molar Refractivity
65.8592
Polarizability
28.380798
Polar Surface Area
71.69
Rotatable Bonds
3
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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