Molecule

ID:96879

General Information
Structure
Molecular Formula
C₈H₉BFNO₃
Molecular Mass
196.9713632
Exact Mass
197.06595177
Charge
0
InChI
InChI=1S/C8H9BFNO3/c1-11-8(12)6-3-2-5(9(13)14)4-7(6)10/h2-4,13-14H,1H3,(H,11,12)
InChIKey
IVSXSBGNMOZTJR-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1ccc(cc1F)B(O)O
Isomeric Smiles
B(c1cc(c(cc1)C(=O)NC)F)(O)O
Calculated Properties
JChem
Acid pKa
8.4703665
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.6764378
LogD (pH = 7.4)
0.64163697
Log P
0.6769
Molar Refractivity
44.795
Polarizability
17.978489
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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