Molecule

ID:36704

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₅S
Molecular Mass
167.1917
Exact Mass
167.02656619
Charge
0
InChI
InChI=1S/C5H5N5S/c6-1-2-11-5-9-3-8-4(7)10-5/h3H,2H2,(H2,7,8,9,10)
InChIKey
OVYZDKBHNLKBCU-UHFFFAOYSA-N
Canonic Smiles
N#CCSc1ncnc(n1)N
Isomeric Smiles
n1cnc(nc1N)SCC#N
Calculated Properties
JChem
Acid pKa
15.404768
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.23623085
LogD (pH = 7.4)
0.2371814
Log P
0.23719352
Molar Refractivity
45.0844
Polarizability
15.473793
Polar Surface Area
88.48
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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