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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1720099
CHEMBL1720099
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H14O2

Additional synonyms for CHEMBL1720099 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(cc1)C2OC(=O)C=C2c3ccccc3
Standard InChI InChI=1S/C17H14O2/c1-12-7-9-14(10-8-12)17-15(11-16(18)19-17) ...
Download InChI
Standard InChI Key GQUCWIRGHQQDML-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1720099

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
250.3 250.0994 3.68 2 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
- - 1.33 1.33 2 19 0.76

Structural Alerts

There are 2 structural alerts for CHEMBL1720099. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GQUCWIRGHQQDML-UHFFFAOYSA-N
PubChem SID: 51088019

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1720099



eMolecules 4333808
Nikkaji J2.550.018K
PubChem 3745560
PubChem: Thomson Pharma 15665360

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