Molecule

ID:19307

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂S
Molecular Mass
200.25808
Exact Mass
200.06194863
Charge
0
InChI
InChI=1S/C8H12N2O2S/c1-4-12-7-6(5-11)13-8(9-7)10(2)3/h5H,4H2,1-3H3
InChIKey
PTTDSMSMSHGZBX-UHFFFAOYSA-N
Canonic Smiles
CCOc1nc(sc1C=O)N(C)C
Isomeric Smiles
n1c(sc(c1OCC)C=O)N(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0628684
LogD (pH = 7.4)
2.0628684
Log P
2.0628684
Molar Refractivity
53.0617
Polarizability
19.269772
Polar Surface Area
42.43
Rotatable Bonds
4
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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