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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13026
CHEMBL13026
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H13NO5

Additional synonyms for CHEMBL13026 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1cc(cc1C=C(C(=O)O)C(=O)O)C(=O)c2ccccc2
Standard InChI InChI=1S/C16H13NO5/c1-17-9-11(14(18)10-5-3-2-4-6-10)7-12(17) ...
Download InChI
Standard InChI Key XZCMALXRWGOMGO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13026

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
299.3 299.0794 1.81 5 96.6 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.52 - 1.19 -3.53 2 22 0.38

Structural Alerts

There are 8 structural alerts for CHEMBL13026. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XZCMALXRWGOMGO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13026



PubChem 11392387
PubChem: Thomson Pharma 16487053
ZINC ZINC000013559542

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