Molecule

ID:82906

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂S
Molecular Mass
196.26608
Exact Mass
196.05580062
Charge
0
InChI
InChI=1S/C10H12O2S/c1-2-12-10(11)8-13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey
SEDRTXNDGKRHBL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CSc1ccccc1
Isomeric Smiles
S(c1ccccc1)CC(=O)OCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2708144
LogD (pH = 7.4)
2.2708144
Log P
2.2708144
Molar Refractivity
54.5668
Polarizability
21.50172
Polar Surface Area
26.3
Rotatable Bonds
5
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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