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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL542683
CHEMBL542683
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H14BrNO3

Additional synonyms for CHEMBL542683 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Br.NCC1OCCc2c(O)c(O)ccc12
Standard InChI InChI=1S/C10H13NO3.BrH/c11-5-9-6-1-2-8(12)10(13)7(6)3-4-14-9 ...
Download InChI
Standard InChI Key JLJYAEGYFCLGBU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL542683

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
195.2 195.0895 0.67 1 75.71 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.57 9.12 -.06 -1.75 1 14 0.58

Structural Alerts

There are 2 structural alerts for CHEMBL542683. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JLJYAEGYFCLGBU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL542683



PubChem 13864382

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