Molecule

ID:39409

General Information
Structure
Molecular Formula
C₂₆H₂₂N₂O₄
Molecular Mass
426.46388
Exact Mass
426.15795719
Charge
0
InChI
InChI=1S/C26H22N2O4/c27-15-18-11-9-17(10-12-18)13-19(14-25(29)30)28-26(31)32-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-12,19,24H,13-14,16H2,(H,28,31)(H,29,30)/t19-/m1/s1
InChIKey
YEHSIHZGTLVMLZ-LJQANCHMSA-N
Canonic Smiles
N#Cc1ccc(cc1)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
Isomeric Smiles
c1c(ccc(c1)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C#N
Calculated Properties
JChem
Acid pKa
3.8845828
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0220044
LogD (pH = 7.4)
1.421075
Log P
4.6425633
Molar Refractivity
119.542
Polarizability
47.264202
Polar Surface Area
99.42
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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