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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1970516
CHEMBL1970516
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15ClO3

Additional synonyms for CHEMBL1970516 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1OC)C(=O)Cc2ccc(Cl)cc2
Standard InChI InChI=1S/C16H15ClO3/c1-19-15-8-5-12(10-16(15)20-2)14(18)9-11 ...
Download InChI
Standard InChI Key UPIRYBQSGRRFBP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1970516

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
290.8 290.071 3.78 5 35.53 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.6 3.6 2 20 0.79

Structural Alerts

There are 1 structural alerts for CHEMBL1970516. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UPIRYBQSGRRFBP-UHFFFAOYSA-N
PubChem SID: 488389

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1970516



PubChem 358213
ZINC ZINC000001613538

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