Molecule

ID:103649

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₂N₂Na₂O₁₁S₃
Molecular Mass
598.49062
Exact Mass
597.93986078
Charge
0
InChI
InChI=1S/C20H14N2O11S3.2Na/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;2*+1/p-2
InChIKey
WPDDXLRAJOPBIR-UHFFFAOYSA-L
Canonic Smiles
Oc1cc(c2c(c1/N=N/c1c3ccc(cc3cc(c1O)S(=O)(=O)[O-])S(=O)(=O)O)cccc2)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Oc1cc(c2ccccc2c1/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.8160539
H Acceptors
13
H Donor
3
LogD (pH = 5.5)
-3.1855338
LogD (pH = 7.4)
-3.1873724
Log P
-2.404337
Molar Refractivity
126.8633
Polarizability
51.534084
Polar Surface Area
233.95
Rotatable Bonds
5
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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