ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL553274
CHEMBL553274
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16ClN3

Additional synonyms for CHEMBL553274 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.N#CCCCCCc1cccc2cncn12
Standard InChI InChI=1S/C13H15N3.ClH/c14-9-4-2-1-3-6-12-7-5-8-13-10-15-11-1 ...
Download InChI
Standard InChI Key WLTFPIFXZWQGEY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL553274

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
213.3 213.1266 2.96 5 41.09 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.85 1.41 .84 2 16 0.72

Structural Alerts

There are 4 structural alerts for CHEMBL553274. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WLTFPIFXZWQGEY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL553274



PubChem 20446665
SureChEMBL SCHEMBL11030545

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