Molecule

ID:96908

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BFNO₃
Molecular Mass
251.0618032
Exact Mass
251.11290197
Charge
0
InChI
InChI=1S/C12H15BFNO3/c14-11-8-9(13(17)18)4-5-10(11)12(16)15-6-2-1-3-7-15/h4-5,8,17-18H,1-3,6-7H2
InChIKey
JEKPNGZOEOPRSH-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(ccc1C(=O)N1CCCCC1)B(O)O
Isomeric Smiles
B(c1ccc(c(c1)F)C(=O)N1CCCCC1)(O)O
Calculated Properties
JChem
Acid pKa
8.466035
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6448332
LogD (pH = 7.4)
1.6096973
Log P
1.6453
Molar Refractivity
61.8337
Polarizability
24.56415
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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