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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3306334
CHEMBL3306334
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H16NO2+

Additional synonyms for CHEMBL3306334 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c[n+](C)c3ccccc3c2cc1OC
Standard InChI InChI=1S/C16H16NO2/c1-17-10-11-8-15(18-2)16(19-3)9-13(11)12- ...
Download InChI
Standard InChI Key JYXCVWQNWVRMHK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3306334

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
254.3 254.1176 2.83 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
- - -.84 -.84 3 19 0.52

Structural Alerts

There are 5 structural alerts for CHEMBL3306334. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JYXCVWQNWVRMHK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3306334



Nikkaji J2.039.339D
PubChem 3301517
ZINC ZINC000001561334

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