Molecule

ID:75983

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂S
Molecular Mass
200.25808
Exact Mass
200.06194863
Charge
0
InChI
InChI=1S/C8H12N2O2S/c11-5-7-6-13-8(9-7)10-1-3-12-4-2-10/h6,11H,1-5H2
InChIKey
QJKKFCRFBAXDQE-UHFFFAOYSA-N
Canonic Smiles
OCc1csc(n1)N1CCOCC1
Isomeric Smiles
n1c(N2CCOCC2)scc1CO
Calculated Properties
JChem
Acid pKa
13.988886
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.51975334
LogD (pH = 7.4)
0.51995146
Log P
0.51995414
Molar Refractivity
50.5365
Polarizability
19.112955
Polar Surface Area
45.59
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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