ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3306895
CHEMBL3306895
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15FNO2+

Additional synonyms for CHEMBL3306895 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c[n+](C)c3ccc(F)cc3c2cc1OC
Standard InChI InChI=1S/C16H15FNO2/c1-18-9-10-6-15(19-2)16(20-3)8-12(10)13- ...
Download InChI
Standard InChI Key JKYOBDRMCJADMJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3306895

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
272.3 272.1081 2.97 2 22.34 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.71 -.71 3 20 0.53

Structural Alerts

There are 5 structural alerts for CHEMBL3306895. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JKYOBDRMCJADMJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3306895



PubChem 90643937
ZINC ZINC000169349262

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