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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1569009
CHEMBL1569009
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H18BrNO

Additional synonyms for CHEMBL1569009 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCCOc1ccc(C)cc1Br
Standard InChI InChI=1S/C12H18BrNO/c1-10-5-6-12(11(13)9-10)15-8-4-7-14(2)3/ ...
Download InChI
Standard InChI Key VBHISHATJKYSOP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1569009

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
272.2 271.0572 3.09 5 12.47 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.31 2.97 1.08 1 15 0.76

Structural Alerts

There are 3 structural alerts for CHEMBL1569009. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VBHISHATJKYSOP-UHFFFAOYSA-N
PubChem SID: 7972806

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1569009



BindingDB 38691
eMolecules 2206684
Mcule MCULE-8278380843
MolPort MolPort-002-246-741
PubChem 2184957
ZINC ZINC000002825524

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