Molecule

ID:95693

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄F₃NO₅
Molecular Mass
345.2705696
Exact Mass
345.08240721
Charge
0
InChI
InChI=1S/C15H14F3NO5/c1-3-24-14(22)10(12(20)15(16,17)18)8-19-11-7-5-4-6-9(11)13(21)23-2/h4-8,19H,3H2,1-2H3
InChIKey
PLAQKTYFVKYFKJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C/Nc1ccccc1C(=O)OC)/C(=O)C(F)(F)F
Isomeric Smiles
N(c1c(cccc1)C(=O)OC)/C=C(\C(=O)C(F)(F)F)/C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.944398
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.8155448
LogD (pH = 7.4)
3.8154285
Log P
3.8155463
Molar Refractivity
79.4382
Polarizability
28.904446
Polar Surface Area
81.7
Rotatable Bonds
9
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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