Molecule

ID:96912

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BFNO₃
Molecular Mass
237.0352232
Exact Mass
237.0972519
Charge
0
InChI
InChI=1S/C11H13BFNO3/c13-10-4-3-8(7-9(10)12(16)17)11(15)14-5-1-2-6-14/h3-4,7,16-17H,1-2,5-6H2
InChIKey
LUWFRPUCEBPJIZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(c(c1)B(O)O)F)N1CCCC1
Isomeric Smiles
B(c1c(ccc(c1)C(=O)N1CCCC1)F)(O)O
Calculated Properties
JChem
Acid pKa
8.055912
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2478006
LogD (pH = 7.4)
1.1627284
Log P
1.249
Molar Refractivity
57.2327
Polarizability
22.736664
Polar Surface Area
60.77
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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