Molecule

ID:92489

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂S
Molecular Mass
185.24344
Exact Mass
185.0510496
Charge
0
InChI
InChI=1S/C8H11NO2S/c1-9-4-7-8-6(5-12-7)10-2-3-11-8/h5,9H,2-4H2,1H3
InChIKey
OKANPAKWXRYBAJ-UHFFFAOYSA-N
Canonic Smiles
CNCc1scc2c1OCCO2
Isomeric Smiles
O1c2csc(c2OCC1)CNC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9396045
LogD (pH = 7.4)
-0.31917724
Log P
0.9576085
Molar Refractivity
47.1533
Polarizability
18.516285
Polar Surface Area
30.49
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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