Molecule

ID:128731

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀N₂Na₂O₇S₂
Molecular Mass
452.36934
Exact Mass
451.97248123
Charge
0
InChI
InChI=1S/C16H12N2O7S2.2Na/c19-15-7-4-10-8-13(27(23,24)25)5-6-14(10)16(15)18-17-11-2-1-3-12(9-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
InChIKey
CECHAJXICNIUQL-UHFFFAOYSA-L
Canonic Smiles
Oc1ccc2c(c1/N=N/c1cccc(c1)S(=O)(=O)[O-])ccc(c2)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[O-]S(=O)(=O)c1cccc(c1)/N=N/c1c2ccc(cc2ccc1O)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.212997
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
-1.32593
LogD (pH = 7.4)
-1.3259492
Log P
-0.6918191
Molar Refractivity
97.8097
Polarizability
38.74432
Polar Surface Area
159.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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