Molecule

ID:103007

General Information
Structure
MolImage
Molecular Formula
C₂₂H₄₃N₅O₁₃
Molecular Mass
585.60252
Exact Mass
585.28573646
Charge
0
InChI
InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)
InChIKey
LKCWBDHBTVXHDL-UHFFFAOYSA-N
Canonic Smiles
NCCC(C(=O)NC1CC(N)C(C(C1OC1OC(CO)C(C(C1O)N)O)O)OC1OC(CN)C(C(C1O)O)O)O
Isomeric Smiles
NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O
Calculated Properties
JChem
Acid pKa
12.104234
H Acceptors
17
H Donor
13
LogD (pH = 5.5)
-20.16644
LogD (pH = 7.4)
-15.099279
Log P
-8.584383
Molar Refractivity
129.841
Polarizability
54.552784
Polar Surface Area
331.94
Rotatable Bonds
10
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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