Molecule

ID:52152

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂S
Molecular Mass
196.22632
Exact Mass
196.03064851
Charge
0
InChI
InChI=1S/C8H8N2O2S/c9-8(13)10-5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H3,9,10,13)
InChIKey
FEDOVBDZDYIYDD-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc2c(c1)OCO2
Isomeric Smiles
N(C(=S)N)c1cc2c(cc1)OCO2
Calculated Properties
JChem
Acid pKa
9.391258
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.3904607
LogD (pH = 7.4)
1.3863257
Log P
1.3905137
Molar Refractivity
53.3555
Polarizability
20.339458
Polar Surface Area
56.51
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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