ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL348140
CHEMBL348140
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H17BrN2O2

Additional synonyms for CHEMBL348140 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(N2CCNCC2)c(OC)cc1Br
Standard InChI InChI=1S/C12H17BrN2O2/c1-16-11-8-10(12(17-2)7-9(11)13)15-5-3 ...
Download InChI
Standard InChI Key JLAQUWGWRNMYGA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL348140

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
301.2 300.0473 1.88 3 33.73 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.74 2.35 1.26 1 17 0.92

Structural Alerts

There are 2 structural alerts for CHEMBL348140. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JLAQUWGWRNMYGA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL348140



PubChem 4738744

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