Molecule

ID:39995

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₄S
Molecular Mass
154.19294
Exact Mass
154.03131721
Charge
0
InChI
InChI=1S/C5H6N4S/c1-2-3-10-5-7-4(6)8-9-5/h1H,3H2,(H3,6,7,8,9)
InChIKey
RPHHSSICXHMIAH-UHFFFAOYSA-N
Canonic Smiles
C#CCSc1n[nH]c(n1)N
Isomeric Smiles
n1c(n[nH]c1N)SCC#C
Calculated Properties
JChem
Acid pKa
10.841118
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8760509
LogD (pH = 7.4)
0.8773703
Log P
0.87754244
Molar Refractivity
43.4275
Polarizability
14.933835
Polar Surface Area
67.59
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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