Molecule

ID:4434

General Information
Structure
MolImage
Molecular Formula
C₂₂H₄₄N₆O₁₀
Molecular Mass
552.61896
Exact Mass
552.31189164
Charge
0
InChI
InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)
InChIKey
MKKYBZZTJQGVCD-UHFFFAOYSA-N
Canonic Smiles
NCCC(C(=O)NC1CC(N)C(C(C1OC1OC(CO)C(C(C1O)N)O)O)OC1OC(CN)CCC1N)O
Isomeric Smiles
C1CC(C(OC1CN)OC1C(CC(C(C1O)OC1C(C(C(C(O1)CO)O)N)O)NC(=O)C(CCN)O)N)N
Calculated Properties
JChem
Acid pKa
12.491436
H Acceptors
15
H Donor
11
LogD (pH = 5.5)
-21.487917
LogD (pH = 7.4)
-15.613873
Log P
-6.853272
Molar Refractivity
129.0835
Polarizability
54.020226
Polar Surface Area
297.27
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.93
LOG S
-1.13
Solubility (Water)
4.10e+01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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