ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3114408
CHEMBL3114408
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H22ClNO2

Additional synonyms for CHEMBL3114408 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CCCOc1cccc(OCCC)c1CN
Standard InChI InChI=1S/C13H21NO2.ClH/c1-3-8-15-12-6-5-7-13(11(12)10-14)16- ...
Download InChI
Standard InChI Key GXTUEJWOFAOFEA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3114408

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
223.3 223.1572 2.72 7 44.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.27 3.65 1.79 1 16 0.77

Structural Alerts

There are no structural alerts for CHEMBL3114408

Compound Cross References

ChemSpider ChemSpider:GXTUEJWOFAOFEA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3114408



PubChem 19835678
SureChEMBL SCHEMBL10351928

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