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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL68945
CHEMBL68945
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H19NO2

Additional synonyms for CHEMBL68945 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@H](COc1ccccc1)[C@@H]2CCCCN2
Standard InChI InChI=1S/C13H19NO2/c15-13(12-8-4-5-9-14-12)10-16-11-6-2-1-3- ...
Download InChI
Standard InChI Key XYXMJNFELPKDTE-QWHCGFSZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL68945

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
221.3 221.1416 1.85 4 41.48 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.68 2.34 .23 1 16 0.82

Structural Alerts

There are no structural alerts for CHEMBL68945

Compound Cross References

ChemSpider ChemSpider:XYXMJNFELPKDTE-QWHCGFSZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL68945



BindingDB 50405621
PubChem 21595417
ZINC ZINC000026267148

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