Molecule

ID:55319

General Information
Structure
MolImage
Molecular Formula
C₂₆H₅₀N₄O₈
Molecular Mass
546.6972
Exact Mass
546.36286458
Charge
0
InChI
InChI=1S/2C12H24N2O2.C2H2O4/c2*1-12(2,3)16-11(15)14-7-5-6-10(9-14)8-13-4;3-1(4)2(5)6/h2*10,13H,5-9H2,1-4H3;(H,3,4)(H,5,6)
InChIKey
LMJSXZCCWPUEJC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.CNCC1CCCN(C1)C(=O)OC(C)(C)C.CNCC1CCCN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CC(CNC)CCC1)OC(C)(C)C.O=C(O)C(=O)O.C(=O)(N1CC(CNC)CCC1)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.9963664
LogD (pH = 7.4)
-1.5678915
Log P
1.2362303
Molar Refractivity
64.5641
Polarizability
25.531202
Polar Surface Area
41.57
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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