Molecule

ID:120045

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₄N₄O₆
Molecular Mass
498.57136
Exact Mass
498.24783483
Charge
0
InChI
InChI=1S/2C12H16N2O.C2H2O4/c2*1-15-7-6-13-9-10-2-3-12-11(8-10)4-5-14-12;3-1(4)2(5)6/h2*2-5,8,13-14H,6-7,9H2,1H3;(H,3,4)(H,5,6)
InChIKey
KVTRMKUZUZEMHU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COCCNCc1ccc2c(c1)cc[nH]2.COCCNCc1ccc2c(c1)cc[nH]2
Isomeric Smiles
C(=O)(C(=O)O)O.c12c([nH]cc1)ccc(c2)CNCCOC.c12c([nH]cc1)ccc(c2)CNCCOC
Calculated Properties
JChem
Acid pKa
16.408567
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5071526
LogD (pH = 7.4)
-0.13303204
Log P
1.5833812
Molar Refractivity
61.436
Polarizability
25.168331
Polar Surface Area
37.05
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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