ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1204122
CHEMBL1204122
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H22BrNO

Additional synonyms for CHEMBL1204122 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Br.CN1CCc2ccccc2Cc3ccc(O)cc3CC1
Standard InChI InChI=1S/C18H21NO.BrH/c1-19-10-8-14-4-2-3-5-15(14)12-16-6-7- ...
Download InChI
Standard InChI Key UCIOVGXNJAERJD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1204122

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
267.4 267.1623 3.01 0 23.47 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.35 9.09 3.72 2.07 2 20 0.79

Structural Alerts

There are no structural alerts for CHEMBL1204122

Compound Cross References

ChemSpider ChemSpider:UCIOVGXNJAERJD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1204122



PubChem 52946556

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