Molecule

ID:106284

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₄F₃N₃O₅
Molecular Mass
491.4596696
Exact Mass
491.16680554
Charge
0
InChI
InChI=1S/C24H24F3N3O5/c25-24(26,27)18-13-21(31)35-20-12-16(9-10-17(18)20)29-22(32)19(8-4-5-11-28)30-23(33)34-14-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,19H,4-5,8,11,14,28H2,(H,29,32)(H,30,33)/t19-/m0/s1
InChIKey
KYVCCSDCAWVXDR-IBGZPJMESA-N
Canonic Smiles
NCCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)OCc1ccccc1
Isomeric Smiles
NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.440529
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.3362555
LogD (pH = 7.4)
0.7562472
Log P
3.3602362
Molar Refractivity
122.4719
Polarizability
45.793514
Polar Surface Area
119.75
Rotatable Bonds
11
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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