Molecule

ID:129945

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₂S
Molecular Mass
241.34976
Exact Mass
241.11364985
Charge
0
InChI
InChI=1S/C12H19NO2S/c1-8-5-11(15-3)10(6-9(2)13)7-12(8)16(4)14/h5,7,9H,6,13H2,1-4H3
InChIKey
LMQLBXOYCGXTOM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)c(cc1CC(N)C)S(=O)C
Isomeric Smiles
COc1cc(C)c(cc1CC(C)N)S(=O)C
Calculated Properties
JChem
Acid pKa
19.400614
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1132317
LogD (pH = 7.4)
-1.3637767
Log P
0.8934153
Molar Refractivity
69.5712
Polarizability
27.019197
Polar Surface Area
52.32
Rotatable Bonds
4
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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