Molecule

ID:99937

General Information
Structure
MolImage
Molecular Formula
C₇H₇BFNO₃
Molecular Mass
182.9447832
Exact Mass
183.05030171
Charge
0
InChI
InChI=1S/C7H7BFNO3/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,12-13H,(H2,10,11)
InChIKey
AHUCXBQJEJTERU-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(c(c1)F)B(O)O
Isomeric Smiles
B(c1ccc(cc1F)C(=O)N)(O)O
Calculated Properties
JChem
Acid pKa
8.059767
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.42921132
LogD (pH = 7.4)
0.34481385
Log P
0.4304
Molar Refractivity
39.8983
Polarizability
16.163973
Polar Surface Area
83.55
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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