Molecule

ID:102317

General Information
Structure
MolImage
Molecular Formula
C₂₆H₁₈N₄Na₂O₈S₂
Molecular Mass
624.55266
Exact Mass
624.03614412
Charge
0
InChI
InChI=1S/C26H20N4O8S2.2Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
InChIKey
YLDIUICHQPKMNH-UHFFFAOYSA-L
Canonic Smiles
Oc1ccc(cc1)/N=N/c1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])/N=N/c1ccc(cc1)O.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Oc1ccc(cc1)/N=N/c1ccc(/C=C/c2c(cc(cc2)/N=N/c2ccc(O)cc2)S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-4.1912785
H Acceptors
12
H Donor
2
LogD (pH = 5.5)
2.1257188
LogD (pH = 7.4)
2.0463252
Log P
3.1290991
Molar Refractivity
153.1142
Polarizability
56.265644
Polar Surface Area
204.3
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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