Molecule

ID:38520

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄F₃NO₄
Molecular Mass
257.2069696
Exact Mass
257.08749259
Charge
0
InChI
InChI=1S/C9H14F3NO4/c1-8(2,3)17-7(16)13-5(6(14)15)4-9(10,11)12/h5H,4H2,1-3H3,(H,13,16)(H,14,15)
InChIKey
UCUKFQMRNHNNQY-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(C(=O)O)CC(F)(F)F
Isomeric Smiles
C(CC(F)(F)F)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.7726257
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.24125524
LogD (pH = 7.4)
-1.819589
Log P
1.4882746
Molar Refractivity
50.5236
Polarizability
19.491362
Polar Surface Area
75.63
Rotatable Bonds
6
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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