Molecule

ID:99438

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BFNO₃
Molecular Mass
259.0407432
Exact Mass
259.08160184
Charge
0
InChI
InChI=1S/C13H11BFNO3/c15-11-5-2-6-12(8-11)16-13(17)9-3-1-4-10(7-9)14(18)19/h1-8,18-19H,(H,16,17)
InChIKey
OJAYVDZJZDGCFF-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)NC(=O)c1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)C(=O)Nc1cccc(c1)F)(O)O
Calculated Properties
JChem
Acid pKa
8.5991535
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.8348563
LogD (pH = 7.4)
2.808718
Log P
2.8352
Molar Refractivity
66.3534
Polarizability
25.820665
Polar Surface Area
69.56
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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