Molecule

ID:104402

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₁N₃Na₂O₇S₂
Molecular Mass
503.41608
Exact Mass
502.98338027
Charge
0
InChI
InChI=1S/C19H13N3O7S2.2Na/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13;;/h1-10,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKey
IFVGQKHFUZRWNA-UHFFFAOYSA-L
Canonic Smiles
Oc1c(/N=N/c2ccc3c(c2)ccc(c3)S(=O)(=O)[O-])cc(c2c1nccc2)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Oc1c(cc(c2cccnc12)S(=O)(=O)[O-])/N=N/c1ccc2cc(ccc2c1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-4.036651
H Acceptors
10
H Donor
1
LogD (pH = 5.5)
-1.1683913
LogD (pH = 7.4)
-1.1684381
Log P
-1.0094559
Molar Refractivity
111.731
Polarizability
45.305016
Polar Surface Area
172.24
Rotatable Bonds
4
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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