Molecule

ID:41551

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₂S
Molecular Mass
232.29818
Exact Mass
232.05580062
Charge
0
InChI
InChI=1S/C13H12O2S/c1-2-15-13(14)12-9-8-11(16-12)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKey
UXNYFCYTHBUYNK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(s1)c1ccccc1
Isomeric Smiles
s1c(ccc1c1ccccc1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.8903437
LogD (pH = 7.4)
3.8903437
Log P
3.8903437
Molar Refractivity
64.6421
Polarizability
26.222685
Polar Surface Area
26.3
Rotatable Bonds
4
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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