Molecule

ID:71854

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄S
Molecular Mass
192.24092
Exact Mass
192.04696728
Charge
0
InChI
InChI=1S/C8H8N4S/c9-12-7(10-11-8(12)13)6-4-2-1-3-5-6/h1-5H,9H2,(H,11,13)
InChIKey
OKNHZPGPLNUEPC-UHFFFAOYSA-N
Canonic Smiles
Nn1c(S)nnc1c1ccccc1
Isomeric Smiles
n1(c(nnc1c1ccccc1)S)N
Calculated Properties
JChem
Acid pKa
7.8856144
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7291872
LogD (pH = 7.4)
0.6134089
Log P
0.73095256
Molar Refractivity
67.7085
Polarizability
20.730013
Polar Surface Area
56.73
Rotatable Bonds
1
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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