Molecule

ID:98052

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BFNO₄
Molecular Mass
226.9973432
Exact Mass
227.07651646
Charge
0
InChI
InChI=1S/C9H11BFNO4/c11-8-2-1-6(10(15)16)5-7(8)9(14)12-3-4-13/h1-2,5,13,15-16H,3-4H2,(H,12,14)
InChIKey
AGNPGTVSVSPBEX-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1cc(ccc1F)B(O)O
Isomeric Smiles
B(c1cc(c(cc1)F)C(=O)NCCO)(O)O
Calculated Properties
JChem
Acid pKa
8.660298
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.06649854
LogD (pH = 7.4)
-0.08929469
Log P
-0.0662
Molar Refractivity
51.0873
Polarizability
20.484861
Polar Surface Area
89.79
Rotatable Bonds
4
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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