Molecule

ID:118751

General Information
Structure
Molecular Formula
C₈H₁₁NO₂S
Molecular Mass
185.24344
Exact Mass
185.0510496
Charge
0
InChI
InChI=1S/C8H11NO2S/c1-3-11-8(10)7-5(2)4-6(9)12-7/h4H,3,9H2,1-2H3
InChIKey
QMRFJZLWZKXXEH-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(sc1C(=O)OCC)N
Isomeric Smiles
c1(sc(cc1C)N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0969007
LogD (pH = 7.4)
2.0969036
Log P
2.0969036
Molar Refractivity
48.6233
Polarizability
18.204111
Polar Surface Area
52.32
Rotatable Bonds
3
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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