Molecule

ID:38529

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈F₃NO₄
Molecular Mass
285.2601296
Exact Mass
285.11879272
Charge
0
InChI
InChI=1S/C11H18F3NO4/c1-6(11(12,13)14)5-7(8(16)17)15-9(18)19-10(2,3)4/h6-7H,5H2,1-4H3,(H,15,18)(H,16,17)
InChIKey
PLTXZUYAJDKNFI-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(C(=O)O)CC(C(F)(F)F)C
Isomeric Smiles
C(C(C(=O)O)NC(=O)OC(C)(C)C)C(C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.996326
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9317811
LogD (pH = 7.4)
-0.7163856
Log P
2.4447906
Molar Refractivity
59.9018
Polarizability
23.045101
Polar Surface Area
75.63
Rotatable Bonds
7
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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