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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1304140
CHEMBL1304140
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H14BrNO4

Additional synonyms for CHEMBL1304140 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1cc(C(=O)OCC)c2cc(Br)ccc2n1
Standard InChI InChI=1S/C15H14BrNO4/c1-3-20-14(18)11-8-13(15(19)21-4-2)17-1 ...
Download InChI
Standard InChI Key CYYHWAHWWJXZHG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1304140

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
352.2 351.0106 3.35 4 65.49 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.49 5.49 2 21 0.79

Structural Alerts

There are 3 structural alerts for CHEMBL1304140. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CYYHWAHWWJXZHG-UHFFFAOYSA-N
PubChem SID: 4257712

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1304140



MolPort MolPort-002-146-345
PubChem 1068494
ZINC ZINC000000753290

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