Molecule

ID:101384

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂F₃NO₂
Molecular Mass
259.2243896
Exact Mass
259.08201329
Charge
0
InChI
InChI=1S/C12H12F3NO2/c13-12(14,15)10-1-2-11(9(7-10)8-17)16-3-5-18-6-4-16/h1-2,7-8H,3-6H2
InChIKey
DIQGXZKPOSSQDH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1N1CCOCC1)C(F)(F)F
Isomeric Smiles
C(c1cc(c(N2CCOCC2)cc1)C=O)(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.45314
LogD (pH = 7.4)
2.45314
Log P
2.45314
Molar Refractivity
62.1188
Polarizability
21.90952
Polar Surface Area
29.54
Rotatable Bonds
3
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
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References
Bioactivity
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