Molecule

ID:103337

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅NNa₂O₆S₃
Molecular Mass
389.33504
Exact Mass
388.90743845
Charge
0
InChI
InChI=1S/C11H7NO6S3.2Na/c13-20(14,15)10-3-1-2-8-9(10)4-7(12-6-19)5-11(8)21(16,17)18;;/h1-5H,(H,13,14,15)(H,16,17,18);;/q;2*+1/p-2
InChIKey
JEKJEAKKEDOKSR-UHFFFAOYSA-L
Canonic Smiles
S=C=Nc1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[O-]S(=O)(=O)c1cccc2c(cc(cc12)N=C=S)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.0643551
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
-2.406176
LogD (pH = 7.4)
-2.406433
Log P
0.027681211
Molar Refractivity
78.5727
Polarizability
32.57685
Polar Surface Area
126.76
Rotatable Bonds
3
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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