Molecule

ID:96945

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BFNO₃
Molecular Mass
273.0673232
Exact Mass
273.0972519
Charge
0
InChI
InChI=1S/C14H13BFNO3/c16-13-8-11(15(19)20)6-7-12(13)14(18)17-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
InChIKey
XTSLGOGQMXSTRK-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1F)B(O)O)NCc1ccccc1
Isomeric Smiles
B(c1cc(c(cc1)C(=O)NCc1ccccc1)F)(O)O
Calculated Properties
JChem
Acid pKa
8.469018
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.4530363
LogD (pH = 7.4)
2.4181316
Log P
2.4535
Molar Refractivity
69.4076
Polarizability
27.478373
Polar Surface Area
69.56
Rotatable Bonds
4
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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