Molecule

ID:32612

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BF₂O₃
Molecular Mass
264.0324464
Exact Mass
264.07693105
Charge
0
InChI
InChI=1S/C13H11BF2O3/c15-10-6-7-11(13(16)12(10)14(17)18)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2
InChIKey
MUKMMBLTLNKOAC-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(F)ccc(c1F)OCc1ccccc1)O
Isomeric Smiles
c1(c(ccc(c1F)OCc1ccccc1)F)B(O)O
Calculated Properties
JChem
Acid pKa
7.591854
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.439218
LogD (pH = 7.4)
3.227484
Log P
3.4427
Molar Refractivity
62.1121
Polarizability
25.030811
Polar Surface Area
49.69
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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