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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2426013
CHEMBL2426013
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H12F3NO3

Additional synonyms for CHEMBL2426013 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)C1=CN(CC#C)c2c(cccc2C(F)(F)F)C1=O
Standard InChI InChI=1S/C16H12F3NO3/c1-3-8-20-9-11(15(22)23-4-2)14(21)10-6- ...
Download InChI
Standard InChI Key KZRUVKNPSFYUKB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2426013

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
323.3 323.0769 2.83 3 48.3 NEUTRAL


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
- - 1.07 1.07 2 23 0.64

Structural Alerts

There are 6 structural alerts for CHEMBL2426013. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KZRUVKNPSFYUKB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2426013



PubChem 72708640
ZINC ZINC000096934445

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