Molecule

ID:31986

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂S
Molecular Mass
172.20492
Exact Mass
172.03064851
Charge
0
InChI
InChI=1S/C6H8N2O2S/c1-3(2)4-5(6(9)10)11-8-7-4/h3H,1-2H3,(H,9,10)
InChIKey
PKBQERAJZXEWRH-UHFFFAOYSA-N
Canonic Smiles
CC(c1nnsc1C(=O)O)C
Isomeric Smiles
c1(c(nns1)C(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8759716
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.84740984
LogD (pH = 7.4)
-1.7607071
Log P
1.7268981
Molar Refractivity
41.1892
Polarizability
15.213944
Polar Surface Area
63.08
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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