Molecule

ID:103850

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₆N₈O₁₁
Molecular Mass
588.56824
Exact Mass
588.25035401
Charge
0
InChI
InChI=1S/C22H36N8O11/c23-10(7-15(32)33)17(36)29-13(9-31)18(37)28-12(8-16(34)35)20(39)30-6-2-4-14(30)19(38)27-11(21(40)41)3-1-5-26-22(24)25/h10-14,31H,1-9,23H2,(H,27,38)(H,28,37)(H,29,36)(H,32,33)(H,34,35)(H,40,41)(H4,24,25,26)
InChIKey
KQDIGHIVUUADBZ-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)CCCNC(=N)N)CC(=O)O)NC(=O)C(CC(=O)O)N
Isomeric Smiles
NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.937104
H Acceptors
15
H Donor
11
LogD (pH = 5.5)
-11.188235
LogD (pH = 7.4)
-12.860815
Log P
-9.977177
Molar Refractivity
144.4163
Polarizability
52.632683
Polar Surface Area
327.66
Rotatable Bonds
17
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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