Molecule

ID:125321

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₃S
Molecular Mass
271.37574
Exact Mass
271.12421454
Charge
0
InChI
InChI=1S/C13H21NO3S/c1-15-6-7-18-13-9-11(16-2)10(4-5-14)8-12(13)17-3/h8-9H,4-7,14H2,1-3H3
InChIKey
PYJLRNOGMKMRTK-UHFFFAOYSA-N
Canonic Smiles
COCCSc1cc(OC)c(cc1OC)CCN
Isomeric Smiles
COc1cc(SCCOC)c(cc1CCN)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6098022
LogD (pH = 7.4)
-0.8236319
Log P
1.3938892
Molar Refractivity
76.2184
Polarizability
29.760328
Polar Surface Area
53.71
Rotatable Bonds
8
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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