Molecule

ID:96473

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄F₃NO₄
Molecular Mass
341.2818696
Exact Mass
341.08749259
Charge
0
InChI
InChI=1S/C16H14F3NO4/c1-22-13-4-2-11(3-5-13)15(21)24-9-8-23-14-10-12(6-7-20-14)16(17,18)19/h2-7,10H,8-9H2,1H3
InChIKey
PJPDFPMOYKVZDF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)OCCOc1nccc(c1)C(F)(F)F
Isomeric Smiles
n1ccc(cc1OCCOC(=O)c1ccc(cc1)OC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.7172139
LogD (pH = 7.4)
3.7177281
Log P
3.7177348
Molar Refractivity
79.229
Polarizability
29.700449
Polar Surface Area
57.65
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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