Molecule

ID:127760

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₁N₂Na₃O₁₁S₃
Molecular Mass
620.47245
Exact Mass
619.92180503
Charge
0
InChI
InChI=1S/C20H14N2O11S3.3Na/c23-15-9-16(35(28,29)30)13-3-1-2-4-14(13)18(15)21-22-19-12-6-5-11(34(25,26)27)7-10(12)8-17(20(19)24)36(31,32)33;;;/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3
InChIKey
AUIINJJXRXMPGT-UHFFFAOYSA-K
Canonic Smiles
[Na]OS(=O)(=O)c1cc2cc(ccc2c(c1O)/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)O[Na])S(=O)(=O)O[Na]
Isomeric Smiles
O=S(=O)(c1ccc2c(c1)cc(c(c2/N=N/c1c2c(cccc2)c(S(=O)(=O)O[Na])cc1O)O)S(=O)(=O)O[Na])O[Na]
Calculated Properties
JChem
Acid pKa
7.033101
H Acceptors
10
H Donor
2
LogD (pH = 5.5)
5.849293
LogD (pH = 7.4)
5.3423805
Log P
5.8618
Molar Refractivity
125.4635
Polarizability
57.440273
Polar Surface Area
195.29
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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