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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL291851
CHEMBL291851
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H11Cl2NO4

Additional synonyms for CHEMBL291851 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCCc1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O
Standard InChI InChI=1S/C13H11Cl2NO4/c14-6-4-8(15)11-7(2-1-3-10(17)18)12(13 ...
Download InChI
Standard InChI Key MXCLNMLWTQWHFP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL291851

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
316.1 315.0065 3.58 5 90.39 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.1 - 3 -1.7 2 20 0.79

Structural Alerts

There are 1 structural alerts for CHEMBL291851. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MXCLNMLWTQWHFP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL291851



Nikkaji J2.013.287F
PubChem 9796971
PubChem: Thomson Pharma 14752466
ZINC ZINC000013490385

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