Molecule

ID:103694

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₅N₄NaO₄S
Molecular Mass
454.43367
Exact Mass
454.07117026
Charge
0
InChI
InChI=1S/C22H16N4O4S.Na/c27-21-14-5-15-3-1-2-4-20(15)22(21)26-25-17-8-6-16(7-9-17)23-24-18-10-12-19(13-11-18)31(28,29)30;/h1-14,27H,(H,28,29,30);/q;+1/p-1
InChIKey
QERXHBDEEFLTOL-UHFFFAOYSA-M
Canonic Smiles
Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-])cccc2.[Na+]
Isomeric Smiles
[Na+].Oc1ccc2ccccc2c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.3127172
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
4.275456
LogD (pH = 7.4)
4.2754025
Log P
4.6528006
Molar Refractivity
122.6279
Polarizability
45.387928
Polar Surface Area
126.87
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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