Molecule

ID:91124

General Information
Structure
Molecular Formula
C₈H₁₀O₂S
Molecular Mass
170.2288
Exact Mass
170.04015056
Charge
0
InChI
InChI=1S/C8H10O2S/c1-2-10-8(9)5-7-3-4-11-6-7/h3-4,6H,2,5H2,1H3
InChIKey
FZBNQIWPYCUPAP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1cscc1
Isomeric Smiles
s1ccc(c1)CC(=O)OCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.8941381
LogD (pH = 7.4)
1.8941381
Log P
1.8941381
Molar Refractivity
43.9891
Polarizability
17.132427
Polar Surface Area
26.3
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
References
Bioactivity
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