Molecule

ID:72149

General Information
Structure
Molecular Formula
C₅H₈N₄S
Molecular Mass
156.20882
Exact Mass
156.04696728
Charge
0
InChI
InChI=1S/C5H8N4S/c1-2-3-10-5-7-4(6)8-9-5/h2H,1,3H2,(H3,6,7,8,9)
InChIKey
PDICOVQLIAKCRF-UHFFFAOYSA-N
Canonic Smiles
C=CCSc1n[nH]c(n1)N
Isomeric Smiles
c1([nH]nc(n1)SCC=C)N
Calculated Properties
JChem
Acid pKa
10.892473
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3791366
LogD (pH = 7.4)
1.3805531
Log P
1.3807093
Molar Refractivity
45.01
Polarizability
15.768642
Polar Surface Area
67.59
Rotatable Bonds
3
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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