Molecule

ID:125327

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₂S
Molecular Mass
255.37634
Exact Mass
255.12929992
Charge
0
InChI
InChI=1S/C13H21NO2S/c1-9(2)17-13-8-11(15-3)10(5-6-14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3
InChIKey
HDYZSVKZKDPLDT-UHFFFAOYSA-N
Canonic Smiles
NCCc1cc(OC)c(cc1OC)SC(C)C
Isomeric Smiles
CC(C)Sc1cc(OC)c(cc1OC)CCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7373083
LogD (pH = 7.4)
0.04893197
Log P
2.2663772
Molar Refractivity
74.2375
Polarizability
29.069155
Polar Surface Area
44.48
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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