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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL544714
CHEMBL544714
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H14BrNO2

Additional synonyms for CHEMBL544714 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Br.CN1CCc2cc(O)c(O)cc2C1
Standard InChI InChI=1S/C10H13NO2.BrH/c1-11-3-2-7-4-9(12)10(13)5-8(7)6-11;/ ...
Download InChI
Standard InChI Key DIOSEYVQKFBXID-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL544714

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
179.2 179.0946 1.49 0 43.7 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.26 - -.5 -1.21 1 13 0.59

Structural Alerts

There are 2 structural alerts for CHEMBL544714. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DIOSEYVQKFBXID-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL544714



ACToR 57553-18-1
EPA CompTox Dashboard DTXSID00639056
PubChem 24197948
PubChem: Thomson Pharma 125007018

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