Molecule

ID:26353

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂S
Molecular Mass
196.22632
Exact Mass
196.03064851
Charge
0
InChI
InChI=1S/C8H8N2O2S/c1-4-5(3-9)7(10)13-6(4)8(11)12-2/h10H2,1-2H3
InChIKey
PDDIXJQTRLVRCG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc(c(c1C)C#N)N
Isomeric Smiles
c1(c(sc(c1C)C(=O)OC)N)C#N
Calculated Properties
JChem
Acid pKa
17.355234
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5961918
LogD (pH = 7.4)
1.5961918
Log P
1.5961918
Molar Refractivity
49.5963
Polarizability
18.250498
Polar Surface Area
76.11
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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