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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3306215
CHEMBL3306215
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H16NOS+

Additional synonyms for CHEMBL3306215 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)Oc1cccc(c1)c2c[n+]3ccccc3s2
Standard InChI InChI=1S/C16H16NOS/c1-12(2)18-14-7-5-6-13(10-14)15-11-17-9-4 ...
Download InChI
Standard InChI Key OTHNPGHELWXCCU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3306215

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
270.4 270.0947 3.94 3 13.33 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .95 .95 3 19 0.66

Structural Alerts

There are 1 structural alerts for CHEMBL3306215. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OTHNPGHELWXCCU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3306215



PubChem 12431865
ZINC ZINC000169318491

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