Molecule

ID:39442

General Information
Structure
Molecular Formula
C₂₆H₂₂F₃NO₄
Molecular Mass
469.4523896
Exact Mass
469.15009285
Charge
0
InChI
InChI=1S/C26H22F3NO4/c27-26(28,29)17-7-5-6-16(12-17)13-18(14-24(31)32)30-25(33)34-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,30,33)(H,31,32)/t18-/m0/s1
InChIKey
SHSVTUCIAQWRSI-SFHVURJKSA-N
Canonic Smiles
OC(=O)C[C@H](Cc1cccc(c1)C(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(C[C@@H](CC(=O)O)NC(=O)OCC2c3c(c4c2cccc4)cccc3)cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.4368095
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.5665936
LogD (pH = 7.4)
2.8049586
Log P
5.664315
Molar Refractivity
119.7941
Polarizability
46.39527
Polar Surface Area
75.63
Rotatable Bonds
9
Lipinski's Rule of Five
false
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
References
Bioactivity
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