Molecule

ID:56062

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄F₃NO₄
Molecular Mass
317.2604696
Exact Mass
317.08749259
Charge
0
InChI
InChI=1S/C14H14F3NO4/c1-3-21-13(19)8(14(20)22-4-2)7-18-10-6-5-9(15)11(16)12(10)17/h5-7,18H,3-4H2,1-2H3
InChIKey
KSWGDSAIUPPJIB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=CNc1ccc(c(c1F)F)F)C(=O)OCC
Isomeric Smiles
c1cc(c(c(c1F)F)F)NC=C(C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.793301
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8642542
LogD (pH = 7.4)
2.8640895
Log P
2.8642564
Molar Refractivity
73.0185
Polarizability
26.839333
Polar Surface Area
64.63
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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