Molecule

ID:34362

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O₂S
Molecular Mass
173.19298
Exact Mass
173.02589748
Charge
0
InChI
InChI=1S/C5H7N3O2S/c1-3-6-5(8-7-3)11-2-4(9)10/h2H2,1H3,(H,9,10)(H,6,7,8)
InChIKey
OJUNWHNRDPRNBR-UHFFFAOYSA-N
Canonic Smiles
Cc1nc([nH]n1)SCC(=O)O
Isomeric Smiles
[nH]1c(nc(n1)C)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.211984
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5994055
LogD (pH = 7.4)
-2.8593416
Log P
0.67748195
Molar Refractivity
42.0083
Polarizability
15.426161
Polar Surface Area
78.87
Rotatable Bonds
3
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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