Molecule

ID:60788

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂S
Molecular Mass
196.22632
Exact Mass
196.03064851
Charge
0
InChI
InChI=1S/C8H8N2O2S/c1-2-10-7(11)6-5(3-4-13-6)9-8(10)12/h3-4H,2H2,1H3,(H,9,12)
InChIKey
HUEBFGBGMMUSMO-UHFFFAOYSA-N
Canonic Smiles
CCn1c(=O)[nH]c2c(c1=O)scc2
Isomeric Smiles
n1(c(=O)c2c([nH]c1=O)ccs2)CC
Calculated Properties
JChem
Acid pKa
10.941837
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8903115
LogD (pH = 7.4)
1.8901945
Log P
1.890313
Molar Refractivity
50.3113
Polarizability
17.94326
Polar Surface Area
49.41
Rotatable Bonds
1
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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