Molecule

ID:44326

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁F₃INO₃
Molecular Mass
437.1524196
Exact Mass
436.97357588
Charge
0
InChI
InChI=1S/C15H11F3INO3/c1-23-14(22)12-6-11(19)8-20(13(12)21)7-9-2-4-10(5-3-9)15(16,17)18/h2-6,8H,7H2,1H3
InChIKey
DGQGGDYRFXMEHB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(I)cn(c1=O)Cc1ccc(cc1)C(F)(F)F
Isomeric Smiles
c1(cn(c(=O)c(c1)C(=O)OC)Cc1ccc(cc1)C(F)(F)F)I
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6428263
LogD (pH = 7.4)
3.6428263
Log P
3.6428263
Molar Refractivity
87.6456
Polarizability
32.32875
Polar Surface Area
46.61
Rotatable Bonds
5
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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