Molecule

ID:118967

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂S
Molecular Mass
223.29142
Exact Mass
223.06669966
Charge
0
InChI
InChI=1S/C11H13NO2S/c13-10-7-15-6-9(10)12-11(14)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,12,14)/t9-,10-/m1/s1
InChIKey
ZQHSEPZRRTWBRY-NXEZZACHSA-N
Canonic Smiles
O[C@@H]1CSC[C@H]1NC(=O)c1ccccc1
Isomeric Smiles
C(=O)(N[C@H]1[C@@H](CSC1)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.1633
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.83815265
LogD (pH = 7.4)
0.838153
Log P
0.83815306
Molar Refractivity
61.0259
Polarizability
23.485588
Polar Surface Area
49.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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