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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13505
CHEMBL13505
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H13ClO3

Additional synonyms for CHEMBL13505 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ClCc1ccc2OC(=O)C(=Cc2c1)C(=O)Cc3ccccc3
Standard InChI InChI=1S/C18H13ClO3/c19-11-13-6-7-17-14(8-13)10-15(18(21)22- ...
Download InChI
Standard InChI Key VGHDIDXMLKKYTC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13505

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
312.8 312.0553 3.96 4 47.28 -


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
- - 2.85 2.85 3 22 0.42

Structural Alerts

There are 14 structural alerts for CHEMBL13505. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VGHDIDXMLKKYTC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13505



Nikkaji J1.687.548A
PubChem 44268636
ZINC ZINC000040465095

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