Molecule

ID:25857

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂S
Molecular Mass
251.34458
Exact Mass
251.09799979
Charge
0
InChI
InChI=1S/C13H17NO2S/c1-16-13-3-2-11(10-15)8-12(13)9-14-4-6-17-7-5-14/h2-3,8,10H,4-7,9H2,1H3
InChIKey
JYURGPQYEDOSEU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CN1CCSCC1)C=O
Isomeric Smiles
c1(CN2CCSCC2)c(ccc(c1)C=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.77547085
LogD (pH = 7.4)
1.7772563
Log P
1.8306324
Molar Refractivity
73.008
Polarizability
27.80077
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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