Molecule

ID:51370

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂S
Molecular Mass
172.20492
Exact Mass
172.03064851
Charge
0
InChI
InChI=1S/C6H8N2O2S/c1-11(9,10)6-3-2-5(7)4-8-6/h2-4H,7H2,1H3
InChIKey
IAQVUJPCFHWOGZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(nc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1ncc(N)cc1)C
Calculated Properties
JChem
Acid pKa
19.47225
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6385865
LogD (pH = 7.4)
-0.6385865
Log P
-0.6385865
Molar Refractivity
42.9186
Polarizability
16.610886
Polar Surface Area
73.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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