Molecule

ID:85781

General Information
Structure
MolImage
Molecular Formula
C₃H₃N₄NaO₂S
Molecular Mass
182.13629
Exact Mass
181.98744064
Charge
0
InChI
InChI=1S/C3H4N4O2S.Na/c8-2(9)1-7-3(10)4-5-6-7;/h1H2,(H,8,9)(H,4,6,10);/q;+1/p-1
InChIKey
HQPBCGYUKKDAHP-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)Cn1nnnc1S.[Na+]
Isomeric Smiles
n1(c(nnn1)S)CC(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
2.787418
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.0548625
LogD (pH = 7.4)
-4.3549156
Log P
-0.3918478
Molar Refractivity
57.9394
Polarizability
12.807154
Polar Surface Area
83.73
Rotatable Bonds
2
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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