Molecule

ID:24855

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂S
Molecular Mass
172.20492
Exact Mass
172.03064851
Charge
0
InChI
InChI=1S/C6H8N2O2S/c7-6-8-4(3-11-6)1-2-5(9)10/h3H,1-2H2,(H2,7,8)(H,9,10)
InChIKey
VJYCHPGHOKIDDH-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(cs1)CCC(=O)O
Isomeric Smiles
n1c(scc1CCC(=O)O)N
Calculated Properties
JChem
Acid pKa
3.210383
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.060453
LogD (pH = 7.4)
-2.430133
Log P
-0.89589685
Molar Refractivity
40.9249
Polarizability
15.412821
Polar Surface Area
76.21
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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