Molecule

ID:52065

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂S
Molecular Mass
196.22632
Exact Mass
196.03064851
Charge
0
InChI
InChI=1S/C8H8N2O2S/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)
InChIKey
FOYDMXZTPAEILY-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
N(C(=S)N)c1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.180752
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.08791455
LogD (pH = 7.4)
-1.6240951
Log P
1.4248631
Molar Refractivity
54.8448
Polarizability
20.201773
Polar Surface Area
75.35
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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