Molecule

ID:38618

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈F₃NO₄
Molecular Mass
393.3564296
Exact Mass
393.11879272
Charge
0
InChI
InChI=1S/C20H18F3NO4/c1-11(20(21,22)23)17(18(25)26)24-19(27)28-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16-17H,10H2,1H3,(H,24,27)(H,25,26)
InChIKey
MEKIPVHGUGHMCC-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(C(F)(F)F)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(C(C)C(F)(F)F)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.9706845
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7471566
LogD (pH = 7.4)
1.0835781
Log P
4.2853713
Molar Refractivity
94.3536
Polarizability
36.9086
Polar Surface Area
75.63
Rotatable Bonds
7
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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