Molecule

ID:61691

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂S
Molecular Mass
251.34458
Exact Mass
251.09799979
Charge
0
InChI
InChI=1S/C13H17NO2S/c1-16-13(15)12-4-2-11(3-5-12)10-14-6-8-17-9-7-14/h2-5H,6-10H2,1H3
InChIKey
LEEYOAINGYHIQD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)CN1CCSCC1
Isomeric Smiles
C(=O)(c1ccc(CN2CCSCC2)cc1)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.003929775
LogD (pH = 7.4)
1.7283174
Log P
2.2792783
Molar Refractivity
71.9861
Polarizability
27.808718
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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