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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL457811
CHEMBL457811
Compound Name ISOCOUMARIN
ChEMBL Synonyms Isocoumarin
Max Phase 0
Trade Names
Molecular Formula C9H6O2

Additional synonyms for CHEMBL457811 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1OC=Cc2ccccc12
Standard InChI InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
Standard InChI Key IQZZFVDIZRWADY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL457811

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
146.1 146.0368 1.37 0 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
- - 1.99 1.99 1 11 0.52

Structural Alerts

There are 1 structural alerts for CHEMBL457811. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IQZZFVDIZRWADY-UHFFFAOYSA-N
Wikipedia Isocoumarin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL457811



ACToR 491-31-6
ChEBI 38759
EPA CompTox Dashboard DTXSID8060080
FDA SRS SR89982S3E
IBM Patent System C8068C4E2AEA8B7A7000F4011DF7FC6B
Nikkaji J6.053D
NMRShiftDB 20230607
PubChem 68108
PubChem: Thomson Pharma 15165147
SureChEMBL SCHEMBL76183
ZINC ZINC000001846628

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