Molecule

ID:10422

General Information
Structure
MolImage
Molecular Formula
C₃H₇N₃O₄S
Molecular Mass
181.17038
Exact Mass
181.01572672
Charge
0
InChI
InChI=1S/C3H5N3.H2O4S/c4-3-5-1-2-6-3;1-5(2,3)4/h1-2H,(H3,4,5,6);(H2,1,2,3,4)
InChIKey
LEUJVEZIEALICS-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Nc1ncc[nH]1
Isomeric Smiles
c1([nH]ccn1)N.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
13.927375
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.3633752
LogD (pH = 7.4)
-1.3127708
Log P
-0.28990015
Molar Refractivity
23.1865
Polarizability
8.296565
Polar Surface Area
54.7
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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