Molecule

ID:103868

General Information
Structure
MolImage
Molecular Formula
C₂₅H₄₀N₆O₆
Molecular Mass
520.6217
Exact Mass
520.30093303
Charge
0
InChI
InChI=1S/C23H36N6O4.C2H4O2/c24-11-5-3-8-17(26)21(30)29-20(13-15-14-27-18-9-2-1-7-16(15)18)22(31)28-19(23(32)33)10-4-6-12-25;1-2(3)4/h1-2,7,9,14,17,19-20,27H,3-6,8,10-13,24-26H2,(H,28,31)(H,29,30)(H,32,33);1H3,(H,3,4)
InChIKey
UEHNGFULSKXEQX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)O.NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)Cc1c[nH]c2c1cccc2)N
Isomeric Smiles
CC(=O)O.NCCCCC(N)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCCCN)C(=O)O
Calculated Properties
JChem
Acid pKa
3.621112
H Acceptors
7
H Donor
7
LogD (pH = 5.5)
-7.935634
LogD (pH = 7.4)
-5.6245265
Log P
-2.7459974
Molar Refractivity
125.422
Polarizability
50.659554
Polar Surface Area
189.35
Rotatable Bonds
15
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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