Molecule

ID:95503

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇F₆NO₆
Molecular Mass
397.2675992
Exact Mass
397.09600659
Charge
0
InChI
InChI=1S/C13H17F6NO6/c1-4-24-8(21)7(9(22)25-5-2)11(12(14,15)16,13(17,18)19)20-10(23)26-6-3/h7H,4-6H2,1-3H3,(H,20,23)
InChIKey
LXVWXEZZBPHFJH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)C(C(=O)OCC)C(=O)OCC
Isomeric Smiles
N(C(C(C(=O)OCC)C(=O)OCC)(C(F)(F)F)C(F)(F)F)C(=O)OCC
Calculated Properties
JChem
Acid pKa
7.7716074
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5162416
LogD (pH = 7.4)
2.385033
Log P
2.518294
Molar Refractivity
72.3059
Polarizability
27.725227
Polar Surface Area
90.93
Rotatable Bonds
12
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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