Molecule

ID:39309

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀F₃NO₄
Molecular Mass
347.3295096
Exact Mass
347.13444279
Charge
0
InChI
InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(9-13(21)22)8-10-5-4-6-11(7-10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m1/s1
InChIKey
ATUJVGXTABSYTK-GFCCVEGCSA-N
Canonic Smiles
OC(=O)C[C@@H](Cc1cccc(c1)C(F)(F)F)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.492149
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4851532
LogD (pH = 7.4)
0.7170646
Log P
3.5323844
Molar Refractivity
80.5873
Polarizability
30.558147
Polar Surface Area
75.63
Rotatable Bonds
8
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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