Molecule

ID:114903

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₃S
Molecular Mass
255.33328
Exact Mass
255.09291441
Charge
0
InChI
InChI=1S/C12H17NO3S/c1-14-9-7-11(16-3)10(15-2)6-8(9)12-13-4-5-17-12/h6-7,12-13H,4-5H2,1-3H3
InChIKey
RJQAJSKREVOHBA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)c(cc1C1NCCS1)OC
Isomeric Smiles
c1(c(cc(c(c1)OC)OC)OC)C1NCCS1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.047533784
LogD (pH = 7.4)
1.4174566
Log P
1.6172643
Molar Refractivity
68.8311
Polarizability
27.272127
Polar Surface Area
39.72
Rotatable Bonds
4
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
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References
Bioactivity
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