Molecule

ID:54276

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂F₃NO₃
Molecular Mass
275.2237896
Exact Mass
275.07692791
Charge
0
InChI
InChI=1S/C12H12F3NO3/c13-12(14,15)9-5-8(11(17)18)6-10(7-9)16-1-3-19-4-2-16/h5-7H,1-4H2,(H,17,18)
InChIKey
OWTBZZMSUFMFBN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(cc(c1)C(F)(F)F)N1CCOCC1
Isomeric Smiles
c1c(cc(cc1C(F)(F)F)C(=O)O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
4.6214314
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4666625
LogD (pH = 7.4)
-0.31013462
Log P
2.3982205
Molar Refractivity
62.791
Polarizability
22.459284
Polar Surface Area
49.77
Rotatable Bonds
3
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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