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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL123868
CHEMBL123868
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H21NO3S

Additional synonyms for CHEMBL123868 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCCSc1cc(OC)c(CCN)cc1OC
Standard InChI InChI=1S/C13H21NO3S/c1-15-6-7-18-13-9-11(16-2)10(4-5-14)8-12 ...
Download InChI
Standard InChI Key PYJLRNOGMKMRTK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL123868

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
271.4 271.1242 1.64 8 79.01 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.51 1.78 -.29 1 18 0.57

Structural Alerts

There are 1 structural alerts for CHEMBL123868. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PYJLRNOGMKMRTK-UHFFFAOYSA-N
Wikipedia 2C-T-13

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL123868



EPA CompTox Dashboard DTXSID10658379
FDA SRS SK8JCS3S9B
PubChem 44350108
SureChEMBL SCHEMBL14655754
ZINC ZINC000027213507

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/PYJLRNOGMKMRTK-UHFFFAOYSA-N spacer
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