Molecule

ID:70741

General Information
Structure
MolImage
Molecular Formula
C₂₃H₄₄N₂O₆
Molecular Mass
444.60526
Exact Mass
444.31993714
Charge
0
InChI
InChI=1S/C12H23N.C11H21NO6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(2,3)18-10(15)12-4-5-16-6-7-17-8-9(13)14/h11-13H,1-10H2;4-8H2,1-3H3,(H,12,15)(H,13,14)
InChIKey
SWUXEYKTUQROOO-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.OC(=O)COCCOCCNC(=O)OC(C)(C)C
Isomeric Smiles
N(C1CCCCC1)C1CCCCC1.CC(OC(=O)NCCOCCOCC(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
3.8980422
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.3569115
LogD (pH = 7.4)
-2.9639308
Log P
0.25067082
Molar Refractivity
62.9634
Polarizability
24.961515
Polar Surface Area
94.09
Rotatable Bonds
12
Lipinski's Rule of Five
true
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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