Molecule

ID:12610

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂S
Molecular Mass
223.29142
Exact Mass
223.06669966
Charge
0
InChI
InChI=1S/C11H13NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)
InChIKey
HTRWLFRKMUVNPG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1)c1ccc(cc1)C
Isomeric Smiles
C1(NC(SC1)c1ccc(cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0416608
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.014618174
LogD (pH = 7.4)
-0.5045671
Log P
0.022012036
Molar Refractivity
60.3126
Polarizability
23.832499
Polar Surface Area
49.33
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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