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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1968878
CHEMBL1968878
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H16O5

Additional synonyms for CHEMBL1968878 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(OC(C)C(=O)O)c2C(=O)CCCc12
Standard InChI InChI=1S/C14H16O5/c1-8(14(16)17)19-12-7-6-11(18-2)9-4-3-5-10 ...
Download InChI
Standard InChI Key LKNCTAJZEKSILD-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1968878

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
264.3 264.0998 2.07 4 72.83 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.15 - .93 -2.71 1 19 0.9

Structural Alerts

There are 1 structural alerts for CHEMBL1968878. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LKNCTAJZEKSILD-UHFFFAOYSA-N
PubChem SID: 492017

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1968878



PubChem 361605

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