Molecule

ID:107601

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄N₄Na₂O₈S₂
Molecular Mass
524.4353
Exact Mass
524.00484399
Charge
0
InChI
InChI=1S/C18H16N4O8S2.2Na/c1-9(23)20-11-3-5-14(16(7-11)32(28,29)30)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18;;/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKey
YAGIKUGDXINHLL-UHFFFAOYSA-L
Canonic Smiles
CC(=O)Nc1ccc(c(c1)S(=O)(=O)[O-])N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].CC(=O)Nc1cc(c(cc1)/N=N/c1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-3.46
LogD (pH = 5.5)
-2.93
Log P
-0.32
Rotatable Bonds
5
H Donor
3
H Acceptors
11
Lipinski's Rule of Five
false
Acid pKa
-2.59
Polar Surface Area
214.47
Polarizability
45.19
Molar Refractivity
117.37
LOG S
-3.86
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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