Molecule

ID:96898

General Information
Structure
Molecular Formula
C₁₂H₁₅BFNO₃
Molecular Mass
251.0618032
Exact Mass
251.11290197
Charge
0
InChI
InChI=1S/C12H15BFNO3/c14-11-5-4-9(8-10(11)13(17)18)12(16)15-6-2-1-3-7-15/h4-5,8,17-18H,1-3,6-7H2
InChIKey
PBARTZZYZFNCJU-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(c(c1)B(O)O)F)N1CCCCC1
Isomeric Smiles
B(c1cc(ccc1F)C(=O)N1CCCCC1)(O)O
Calculated Properties
JChem
Acid pKa
8.055912
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6441007
LogD (pH = 7.4)
1.5590285
Log P
1.6453
Molar Refractivity
61.8337
Polarizability
24.563154
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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