Molecule

ID:37037

General Information
Structure
MolImage
Molecular Formula
C₄H₈N₂Na₂O₄S₃
Molecular Mass
290.29186
Exact Mass
289.94415831
Charge
0
InChI
InChI=1S/C4H2N2S3.2Na.4H2O/c5-1-2-3(7)6-9-4(2)8;;;;;;/h8H,(H,6,7);;;4*1H2/q;2*+1;;;;/p-2
InChIKey
JILKSOTWYFLBHE-UHFFFAOYSA-L
Canonic Smiles
N#Cc1c([S-])nsc1[S-].O.O.O.O.[Na+].[Na+]
Isomeric Smiles
s1c(c(c(n1)[S-])C#N)[S-].[Na+].[Na+].O.O.O.O
Calculated Properties
JChem
Acid pKa
4.102767
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.60135347
LogD (pH = 7.4)
-0.26201853
Log P
1.7458234
Molar Refractivity
37.5382
Polarizability
16.639318
Polar Surface Area
36.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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