Molecule

ID:90342

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₂S
Molecular Mass
225.3073
Exact Mass
225.08234973
Charge
0
InChI
InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
InChIKey
HEZNVIYQEUHLNI-UHFFFAOYSA-N
Canonic Smiles
CCSCc1ccccc1OC(=O)NC
Isomeric Smiles
O(c1c(cccc1)CSCC)C(=O)NC
Calculated Properties
JChem
LogD (pH = 7.4)
2.59
LogD (pH = 5.5)
2.59
Log P
2.59
Rotatable Bonds
5
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
14.77
Polar Surface Area
38.33
Polarizability
24.41
Molar Refractivity
63.06
LOG S
-3.04
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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