Molecule

ID:108813

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₀N₄O₉
Molecular Mass
542.5378
Exact Mass
542.20127856
Charge
0
InChI
InChI=1S/C26H30N4O9/c27-21(31)13-11-19(29-25(35)37-15-17-7-3-1-4-8-17)23(33)39-24(34)20(12-14-22(28)32)30-26(36)38-16-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H2,27,31)(H2,28,32)(H,29,35)(H,30,36)/t19-,20-/m0/s1
InChIKey
ICXCLISSMBBFLY-PMACEKPBSA-N
Canonic Smiles
O=C([C@@H](NC(=O)OCc1ccccc1)CCC(=O)N)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)N
Isomeric Smiles
NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(=O)[C@H](CCC(=O)N)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.709155
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.98178416
LogD (pH = 7.4)
0.98178256
Log P
0.98178446
Molar Refractivity
134.3744
Polarizability
52.92359
Polar Surface Area
206.21
Rotatable Bonds
18
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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