Molecule

ID:6624

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆F₃NO₅
Molecular Mass
347.2864496
Exact Mass
347.09805728
Charge
0
InChI
InChI=1S/C15H16F3NO5/c1-3-22-13(20)10(14(21)23-4-2)9-19-11-7-5-6-8-12(11)24-15(16,17)18/h5-9,19H,3-4H2,1-2H3
InChIKey
FRVSBCHUUIMIOZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=CNc1ccccc1OC(F)(F)F)C(=O)OCC
Isomeric Smiles
c1ccc(c(c1)NC=C(C(=O)OCC)C(=O)OCC)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
11.037098
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.867261
LogD (pH = 7.4)
3.867167
Log P
3.8672621
Molar Refractivity
75.4396
Polarizability
29.508139
Polar Surface Area
73.86
Rotatable Bonds
10
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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