Molecule

ID:66409

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂S
Molecular Mass
196.22632
Exact Mass
196.03064851
Charge
0
InChI
InChI=1S/C8H8N2O2S/c1-2-12-7(11)6-5-10-3-4-13-8(10)9-6/h3-5H,2H2,1H3
InChIKey
PIURXAHSTOGOSU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cn2c(n1)scc2
Isomeric Smiles
s1c2n(cc1)cc(n2)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1332157
LogD (pH = 7.4)
1.133299
Log P
1.1333
Molar Refractivity
59.9143
Polarizability
18.33587
Polar Surface Area
43.6
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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