Molecule

ID:51083

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄OS
Molecular Mass
208.24032
Exact Mass
208.0418819
Charge
0
InChI
InChI=1S/C8H8N4OS/c9-10-8(13)6-4-5(11-12-6)7-2-1-3-14-7/h1-4H,9H2,(H,10,13)(H,11,12)
InChIKey
JHJCTDRHIVSVRT-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1n[nH]c(c1)c1cccs1
Isomeric Smiles
c1(n[nH]c(c1)c1sccc1)C(=O)NN
Calculated Properties
JChem
Acid pKa
8.808727
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.56076306
LogD (pH = 7.4)
0.5455993
Log P
0.56181926
Molar Refractivity
54.8395
Polarizability
21.035572
Polar Surface Area
83.8
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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