Molecule

ID:61696

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆F₃NO₄
Molecular Mass
295.2549496
Exact Mass
295.10314266
Charge
0
InChI
InChI=1S/C12H16F3NO4/c1-11(2,3)20-10(19)16-5-4-8(17)7(6-16)9(18)12(13,14)15/h7H,4-6H2,1-3H3
InChIKey
SLHNDMPEIUPCNG-UHFFFAOYSA-N
Canonic Smiles
O=C1CCN(CC1C(=O)C(F)(F)F)C(=O)OC(C)(C)C
Isomeric Smiles
C1(C(=O)C(F)(F)F)CN(C(=O)OC(C)(C)C)CCC1=O
Calculated Properties
JChem
Acid pKa
8.640759
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2695994
LogD (pH = 7.4)
2.2458522
Log P
2.269911
Molar Refractivity
63.0169
Polarizability
23.790352
Polar Surface Area
63.68
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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