Molecule

ID:33581

General Information
Structure
Molecular Formula
C₈H₁₁NO₂S
Molecular Mass
185.24344
Exact Mass
185.0510496
Charge
0
InChI
InChI=1S/C8H11NO2S/c1-3-7-9-6(5-12-7)8(10)11-4-2/h5H,3-4H2,1-2H3
InChIKey
HWYQHRDRZPDGAV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1csc(n1)CC
Isomeric Smiles
c1(nc(sc1)CC)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0017684
LogD (pH = 7.4)
2.0017743
Log P
2.0017743
Molar Refractivity
46.7359
Polarizability
18.046528
Polar Surface Area
39.19
Rotatable Bonds
4
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
No Data Available
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Molecule Details
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References
Bioactivity
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