Molecule

ID:52102

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂S
Molecular Mass
223.29142
Exact Mass
223.06669966
Charge
0
InChI
InChI=1S/C11H13NO2S/c1-13-10-3-4-11(14-2)9(7-10)5-6-12-8-15/h3-4,7H,5-6H2,1-2H3
InChIKey
QYVVYOAJVPHNPR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CCN=C=S)OC
Isomeric Smiles
C(Cc1c(ccc(c1)OC)OC)N=C=S
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7674417
LogD (pH = 7.4)
2.7674417
Log P
2.7674417
Molar Refractivity
63.6231
Polarizability
24.685
Polar Surface Area
30.82
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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