Molecule

ID:32567

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂S
Molecular Mass
185.24344
Exact Mass
185.0510496
Charge
0
InChI
InChI=1S/C8H11NO2S/c1-4-11-8(10)7-5(2)9-6(3)12-7/h4H2,1-3H3
InChIKey
BXOIIRQIGYJTTB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1C)C
Isomeric Smiles
s1c(nc(c1C(=O)OCC)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3791733
LogD (pH = 7.4)
1.3791975
Log P
1.3791978
Molar Refractivity
46.8566
Polarizability
17.97052
Polar Surface Area
39.19
Rotatable Bonds
3
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
References
Bioactivity
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