Molecule

ID:54745

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₄NaO₄S₂
Molecular Mass
328.34369
Exact Mass
328.0275912
Charge
0
InChI
InChI=1S/C9H12N4O3S2.Na.H2O/c10-9(17)13-12-5-7-1-3-8(4-2-7)11-6-18(14,15)16;;/h1-5,11H,6H2,(H3,10,13,17)(H,14,15,16);;1H2/q;+1;/p-1/b12-5+;;
InChIKey
GKBNHZDWQUMRFH-ORQKEDRFSA-M
Canonic Smiles
NC(=S)N/N=C/c1ccc(cc1)NCS(=O)(=O)[O-].O.[Na+]
Isomeric Smiles
S(=O)(=O)(CNc1ccc(/C=N/NC(=S)N)cc1)[O-].[Na+].O
Calculated Properties
JChem
Acid pKa
-1.2189147
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.3270025
LogD (pH = 7.4)
-2.025532
Log P
-1.2770095
Molar Refractivity
73.2349
Polarizability
27.985882
Polar Surface Area
119.64
Rotatable Bonds
5
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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