Molecule

ID:128751

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₂S
Molecular Mass
241.34976
Exact Mass
241.11364985
Charge
0
InChI
InChI=1S/C12H19NO2S/c1-8(13)5-9-6-10(14-2)11(15-3)7-12(9)16-4/h6-8H,5,13H2,1-4H3
InChIKey
GQUWSNDODZTHKC-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CC(N)C)c(cc1OC)SC
Isomeric Smiles
S(c1cc(OC)c(OC)cc1CC(N)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.90021193
LogD (pH = 7.4)
-0.32144582
Log P
2.117125
Molar Refractivity
69.3905
Polarizability
27.219889
Polar Surface Area
44.48
Rotatable Bonds
5
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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