Molecule

ID:103702

General Information
Structure
MolImage
Molecular Formula
C₂₅H₁₉N₄NaO₈S₂
Molecular Mass
590.56013
Exact Mass
590.05419987
Charge
0
InChI
InChI=1S/C25H20N4O8S2.Na/c1-17-15-20(11-14-24(17)37-39(35,36)22-5-3-2-4-6-22)28-27-19-9-7-18(8-10-19)26-23-13-12-21(29(30)31)16-25(23)38(32,33)34;/h2-16,26H,1H3,(H,32,33,34);/q;+1/p-1
InChIKey
JJOZGUHSYVEZEB-UHFFFAOYSA-M
Canonic Smiles
Cc1cc(/N=N/c2ccc(cc2)Nc2ccc(cc2S(=O)(=O)[O-])[N+](=O)[O-])ccc1OS(=O)(=O)c1ccccc1.[Na+]
Isomeric Smiles
[Na+].Cc1c(OS(=O)(=O)c2ccccc2)ccc(c1)/N=N/c1ccc(Nc2ccc(cc2S(=O)(=O)[O-])[N+](=O)[O-])cc1
Calculated Properties
JChem
Acid pKa
-2.4537306
H Acceptors
10
H Donor
1
LogD (pH = 5.5)
4.293841
LogD (pH = 7.4)
4.293805
Log P
4.8204
Molar Refractivity
145.6123
Polarizability
54.918972
Polar Surface Area
183.14
Rotatable Bonds
9
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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