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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1972777
CHEMBL1972777
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H8O4

Additional synonyms for CHEMBL1972777 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1OC2(CCC23OC(=O)C=C3)C=C1
Standard InChI InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1 ...
Download InChI
Standard InChI Key JLUQTCXCAFSSLD-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1972777

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
192.2 192.0423 0.48 0 52.6 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -4.56 -4.56 0 14 0.52

Structural Alerts

There are 4 structural alerts for CHEMBL1972777. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JLUQTCXCAFSSLD-UHFFFAOYSA-N
PubChem SID: 399585

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1972777



ACToR 508-44-1 90921-11-2
IBM Patent System 57C1C275B08DDB5402554E209B99AFA8
PubChem 10496
PubChem: Thomson Pharma 15195354
SureChEMBL SCHEMBL165744

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