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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1970629
CHEMBL1970629
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H16O3

Additional synonyms for CHEMBL1970629 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1C(C2C(=O)C1C(=C(O)C2=O)C)c3ccccc3
Standard InChI InChI=1S/C16H16O3/c1-8-11-9(2)14(17)16(19)13(15(11)18)12(8)1 ...
Download InChI
Standard InChI Key WLSYARRHXDDHHS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1970629

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
256.3 256.1099 2.64 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
7.94 - 3.3 3.17 1 19 0.79

Structural Alerts

There are 4 structural alerts for CHEMBL1970629. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WLSYARRHXDDHHS-UHFFFAOYSA-N
PubChem SID: 504706

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1970629



PubChem 373542

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