Molecule

ID:18536

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃OS
Molecular Mass
199.27332
Exact Mass
199.07793305
Charge
0
InChI
InChI=1S/C8H13N3OS/c9-8-10-7(6-13-8)5-11-1-3-12-4-2-11/h6H,1-5H2,(H2,9,10)
InChIKey
GSAMTLRIAXVZHZ-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)CN1CCOCC1
Isomeric Smiles
n1c(scc1CN1CCOCC1)N
Calculated Properties
JChem
Acid pKa
16.67377
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.044079896
LogD (pH = 7.4)
0.28753895
Log P
0.29173085
Molar Refractivity
52.5351
Polarizability
19.970392
Polar Surface Area
51.38
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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