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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1968108
CHEMBL1968108
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15ClO3

Additional synonyms for CHEMBL1968108 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1C(C2C(=O)C1C(=C(O)C2=O)C)c3ccc(Cl)cc3
Standard InChI InChI=1S/C16H15ClO3/c1-7-11-8(2)14(18)16(20)13(15(11)19)12(7 ...
Download InChI
Standard InChI Key FBEICSBDGJGKIP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1968108

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 3.29 1 54.37 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.91 - 4.07 3.89 1 20 0.81

Structural Alerts

There are 4 structural alerts for CHEMBL1968108. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FBEICSBDGJGKIP-UHFFFAOYSA-N
PubChem SID: 504707

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1968108



PubChem 373543

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