Molecule

ID:99376

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BFNO₃
Molecular Mass
259.0407432
Exact Mass
259.08160184
Charge
0
InChI
InChI=1S/C13H11BFNO3/c15-11-3-1-2-4-12(11)16-13(17)9-5-7-10(8-6-9)14(18)19/h1-8,18-19H,(H,16,17)
InChIKey
IMEVTROIYKNWMT-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)B(O)O)Nc1ccccc1F
Isomeric Smiles
B(c1ccc(cc1)C(=O)Nc1c(cccc1)F)(O)O
Calculated Properties
JChem
Acid pKa
8.543662
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.8348095
LogD (pH = 7.4)
2.8052294
Log P
2.8352
Molar Refractivity
66.3534
Polarizability
25.822075
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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