Molecule

ID:61698

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₂S
Molecular Mass
237.318
Exact Mass
237.08234973
Charge
0
InChI
InChI=1S/C12H15NO2S/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13/h1-4H,5-9H2,(H,14,15)
InChIKey
XCTGGLXVGSAEIA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)CN1CCSCC1
Isomeric Smiles
C(=O)(c1ccc(CN2CCSCC2)cc1)O
Calculated Properties
JChem
Acid pKa
3.6191866
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7881322
LogD (pH = 7.4)
-0.8300635
Log P
-0.78628016
Molar Refractivity
67.217
Polarizability
25.713587
Polar Surface Area
40.54
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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