Molecule

ID:44808

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂S
Molecular Mass
239.33388
Exact Mass
239.09799979
Charge
0
InChI
InChI=1S/C12H17NO2S/c1-12(13,11(14)15)7-8-16-9-10-5-3-2-4-6-10/h2-6H,7-9,13H2,1H3,(H,14,15)
InChIKey
SPJSMNWJNWKBOQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(CCSCc1ccccc1)(N)C
Isomeric Smiles
C(=O)(C(N)(CCSCc1ccccc1)C)O
Calculated Properties
JChem
Acid pKa
2.4131029
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.13638903
LogD (pH = 7.4)
-0.1379239
Log P
-0.13623773
Molar Refractivity
66.9611
Polarizability
26.47302
Polar Surface Area
63.32
Rotatable Bonds
6
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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