Molecule

ID:98169

General Information
Structure
MolImage
Molecular Formula
C₈H₉BFNO₃
Molecular Mass
196.9713632
Exact Mass
197.06595177
Charge
0
InChI
InChI=1S/C8H9BFNO3/c1-5(12)11-8-4-6(9(13)14)2-3-7(8)10/h2-4,13-14H,1H3,(H,11,12)
InChIKey
XJTIWQQDEHAMFL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(ccc1F)B(O)O
Isomeric Smiles
B(c1ccc(c(c1)NC(=O)C)F)(O)O
Calculated Properties
JChem
Acid pKa
8.723107
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.1045417
LogD (pH = 7.4)
1.0847443
Log P
1.1048
Molar Refractivity
45.6829
Polarizability
18.16752
Polar Surface Area
69.56
Rotatable Bonds
2
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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