Molecule

ID:38623

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀F₃NO₄
Molecular Mass
407.3830096
Exact Mass
407.13444279
Charge
0
InChI
InChI=1S/C21H20F3NO4/c1-12(21(22,23)24)10-18(19(26)27)25-20(28)29-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17-18H,10-11H2,1H3,(H,25,28)(H,26,27)
InChIKey
QITBKIGOBMSJBN-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)CC(C(F)(F)F)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(C(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.051571
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.116685
LogD (pH = 7.4)
1.4479731
Log P
4.5767217
Molar Refractivity
99.1086
Polarizability
38.73221
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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