Molecule

ID:36681

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₅S
Molecular Mass
195.24486
Exact Mass
195.05786631
Charge
0
InChI
InChI=1S/C7H9N5S/c8-6-10-5(11-7(13)12-6)4-2-1-3-9-4/h1-3,5,9H,(H4,8,10,11,12,13)
InChIKey
WOLSVKAFQZNQPE-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1ccc[nH]1)N
Isomeric Smiles
N1=C(N=C(NC1c1[nH]ccc1)S)N
Calculated Properties
JChem
Acid pKa
2.5255845
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
1.3866347
LogD (pH = 7.4)
1.3870888
Log P
1.387092
Molar Refractivity
52.024
Polarizability
19.65994
Polar Surface Area
78.56
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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