Molecule

ID:96918

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)6-3-4-8(11)7(5-6)10(14)15/h3-5,14-15H,1-2H3
InChIKey
UIALQZJYMDELNI-UHFFFAOYSA-N
Canonic Smiles
CON(C(=O)c1ccc(c(c1)B(O)O)F)C
Isomeric Smiles
B(c1c(ccc(c1)C(=O)N(OC)C)F)(O)O
Calculated Properties
JChem
Acid pKa
8.045757
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1933725
LogD (pH = 7.4)
1.1064798
Log P
1.1946
Molar Refractivity
51.0419
Polarizability
20.549885
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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