Molecule

ID:52064

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂S
Molecular Mass
196.22632
Exact Mass
196.03064851
Charge
0
InChI
InChI=1S/C8H8N2O2S/c9-8(13)10-6-3-1-2-5(4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)
InChIKey
JRQJYVACDJEUDZ-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1cccc(c1)C(=O)O
Isomeric Smiles
N(C(=S)N)c1cc(ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9228292
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-0.15887265
LogD (pH = 7.4)
-1.7798293
Log P
1.4248631
Molar Refractivity
54.8448
Polarizability
20.201925
Polar Surface Area
75.35
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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