Molecule

ID:94607

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BFNO₂
Molecular Mass
243.0413432
Exact Mass
243.08668722
Charge
0
InChI
InChI=1S/C13H11BFNO2/c15-12-5-7-13(8-6-12)16-9-10-1-3-11(4-2-10)14(17)18/h1-9,17-18H
InChIKey
NSSYHLANVKIRHF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)/N=C/c1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)/C=N/c1ccc(cc1)F)(O)O
Calculated Properties
JChem
Acid pKa
8.700615
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.9798462
LogD (pH = 7.4)
3.959399
Log P
3.9805
Molar Refractivity
66.1495
Polarizability
25.317575
Polar Surface Area
52.82
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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