Molecule

ID:32663

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BClFO₃
Molecular Mass
280.4870432
Exact Mass
280.04738051
Charge
0
InChI
InChI=1S/C13H11BClFO3/c15-13-11(7-6-10(16)12(13)14(17)18)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2
InChIKey
LXIZYHYNGUDZKO-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(F)ccc(c1Cl)OCc1ccccc1)O
Isomeric Smiles
c1(c(c(ccc1F)OCc1ccccc1)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
7.797818
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.8190298
LogD (pH = 7.4)
3.6755176
Log P
3.8212
Molar Refractivity
66.7005
Polarizability
27.244036
Polar Surface Area
49.69
Rotatable Bonds
4
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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