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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL450490
CHEMBL450490
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H11ClO2

Additional synonyms for CHEMBL450490 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)c1ccc2OC\C(=C/Cl)\C=Cc2c1
Standard InChI InChI=1S/C13H11ClO2/c1-9(15)11-4-5-13-12(6-11)3-2-10(7-14)8- ...
Download InChI
Standard InChI Key QEWSARCWWQPUSM-YFHOEESVSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL450490

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
234.7 234.0448 2.34 1 26.3 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.9 2.9 1 16 0.7

Structural Alerts

There are 2 structural alerts for CHEMBL450490. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QEWSARCWWQPUSM-YFHOEESVSA-N
Wikipedia Pterulone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL450490



Nikkaji J1.542.297A J822.297E
PubChem 11424846
PubChem: Thomson Pharma 16521885
SureChEMBL SCHEMBL6107143

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