Molecule

ID:101527

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₂S
Molecular Mass
225.3073
Exact Mass
225.08234973
Charge
0
InChI
InChI=1S/C11H15NO2S/c1-14-11(13)10-5-2-6-12(10)8-9-4-3-7-15-9/h3-4,7,10H,2,5-6,8H2,1H3
InChIKey
TUHUBACSRUGZKW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CCCN1Cc1cccs1
Isomeric Smiles
N1(C(C(=O)OC)CCC1)Cc1sccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.46928796
LogD (pH = 7.4)
1.8946832
Log P
2.069155
Molar Refractivity
59.6306
Polarizability
23.446856
Polar Surface Area
29.54
Rotatable Bonds
4
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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