Molecule

ID:119259

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₅O₄S
Molecular Mass
233.20518
Exact Mass
233.02187473
Charge
0
InChI
InChI=1S/C5H5N5.H2O4S/c6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h1-2H,(H3,6,7,8,9,10);(H2,1,2,3,4)
InChIKey
JCVRUTWJRIKTOS-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Nc1ncnc2c1nc[nH]2
Isomeric Smiles
S(=O)(=O)(O)O.c12c([nH]cn1)ncnc2N
Calculated Properties
JChem
Acid pKa
9.903183
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.708313
LogD (pH = 7.4)
-0.5376863
Log P
-0.5310127
Molar Refractivity
36.5993
Polarizability
13.358205
Polar Surface Area
80.48
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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