Molecule

ID:117255

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃OS
Molecular Mass
197.25744
Exact Mass
197.06228299
Charge
0
InChI
InChI=1S/C8H11N3OS/c1-2-3-10-7(12)4-6-5-13-8(9)11-6/h2,5H,1,3-4H2,(H2,9,11)(H,10,12)
InChIKey
TVJFQXSLCNEYFH-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(cs1)CC(=O)NCC=C
Isomeric Smiles
n1c(scc1CC(=O)NCC=C)N
Calculated Properties
JChem
Acid pKa
14.9985075
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.61704457
LogD (pH = 7.4)
0.65838945
Log P
0.65894455
Molar Refractivity
52.2573
Polarizability
19.453705
Polar Surface Area
68.01
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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