Molecule

ID:99399

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BF₂O₃
Molecular Mass
272.0959664
Exact Mass
272.13953131
Charge
0
InChI
InChI=1S/C13H19BF2O3/c1-2-3-4-5-6-9-19-11-8-7-10(14(17)18)12(15)13(11)16/h7-8,17-18H,2-6,9H2,1H3
InChIKey
YRNVGZHHONVNLO-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCOc1ccc(c(c1F)F)B(O)O
Isomeric Smiles
B(c1c(c(c(cc1)OCCCCCCC)F)F)(O)O
Calculated Properties
JChem
Acid pKa
8.186589
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.061512
LogD (pH = 7.4)
3.9969618
Log P
4.0624
Molar Refractivity
65.1761
Polarizability
26.49174
Polar Surface Area
49.69
Rotatable Bonds
8
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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