Molecule

ID:103055

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₀K₄N₂O₁₀
Molecular Mass
628.7948
Exact Mass
627.96662157
Charge
0
InChI
InChI=1S/C22H24N2O10.4K/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32;;;;/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32);;;;/q;4*+1/p-4
InChIKey
MAWIDOKQOLSOFT-UHFFFAOYSA-J
Canonic Smiles
[O-]C(=O)CN(c1ccccc1OCCOc1ccccc1N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+]
Isomeric Smiles
[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC(=O)[O-])c1c(OCCOc2c(cccc2)N(CC(=O)[O-])CC(=O)[O-])cccc1
Calculated Properties
JChem
Acid pKa
3.103757
H Acceptors
12
H Donor
0
LogD (pH = 5.5)
-5.409354
LogD (pH = 7.4)
-11.502782
Log P
1.587645
Molar Refractivity
159.6174
Polarizability
43.834656
Polar Surface Area
185.46
Rotatable Bonds
15
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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