Molecule

ID:96895

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BFNO₄
Molecular Mass
226.9973432
Exact Mass
227.07651646
Charge
0
InChI
InChI=1S/C9H11BFNO4/c1-12(16-2)9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,1-2H3
InChIKey
QPQWMXDTOWMILI-UHFFFAOYSA-N
Canonic Smiles
CON(C(=O)c1ccc(cc1F)B(O)O)C
Isomeric Smiles
B(c1ccc(c(c1)F)C(=O)N(C)OC)(O)O
Calculated Properties
JChem
Acid pKa
8.430471
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1940933
LogD (pH = 7.4)
1.1560894
Log P
1.1946
Molar Refractivity
51.0419
Polarizability
20.550894
Polar Surface Area
70.0
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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