Molecule

ID:41324

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₄OS
Molecular Mass
224.28278
Exact Mass
224.07318202
Charge
0
InChI
InChI=1S/C9H12N4OS/c1-11-9-7(6-10)8(12-15-9)13-2-4-14-5-3-13/h11H,2-5H2,1H3
InChIKey
VOEVJEMJBGTHED-UHFFFAOYSA-N
Canonic Smiles
CNc1snc(c1C#N)N1CCOCC1
Isomeric Smiles
c1(c(nsc1NC)N1CCOCC1)C#N
Calculated Properties
JChem
Acid pKa
16.65311
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.9046897
LogD (pH = 7.4)
0.92151177
Log P
0.9217305
Molar Refractivity
60.8909
Polarizability
21.4577
Polar Surface Area
61.18
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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