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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3311417
CHEMBL3311417
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H19NOS

Additional synonyms for CHEMBL3311417 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1CCCCN1CC(=O)c2cccs2
Standard InChI InChI=1S/C13H19NOS/c1-2-11-6-3-4-8-14(11)10-12(15)13-7-5-9-1 ...
Download InChI
Standard InChI Key QEDDHLQYEFYPLT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3311417

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
237.4 237.1187 3.2 4 20.31 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.35 3.32 3.04 1 16 0.75

Structural Alerts

There are 1 structural alerts for CHEMBL3311417. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QEDDHLQYEFYPLT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3311417



PubChem 3550359

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