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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL268098
CHEMBL268098
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H10F3NO2

Additional synonyms for CHEMBL268098 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)(F)C1=CC(=O)Oc2cc3NCCCc3cc12
Standard InChI InChI=1S/C13H10F3NO2/c14-13(15,16)9-5-12(18)19-11-6-10-7(4-8 ...
Download InChI
Standard InChI Key XJDJBMLMMBPNGL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL268098

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
269.2 269.0664 3.17 0 42.24 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
- 4.39 2.24 2.24 2 19 0.75

Structural Alerts

There are 5 structural alerts for CHEMBL268098. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XJDJBMLMMBPNGL-UHFFFAOYSA-N
PubChem SID: 467310

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL268098



ACToR 53518-16-4
BindingDB 50076697
EPA CompTox Dashboard DTXSID5068863
Nikkaji J308.194J
PubChem 100790
ZINC ZINC000001587098

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