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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3307061
CHEMBL3307061
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15ClNO2+

Additional synonyms for CHEMBL3307061 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c[n+](C)c3ccc(Cl)cc3c2cc1OC
Standard InChI InChI=1S/C16H15ClNO2/c1-18-9-10-6-15(19-2)16(20-3)8-12(10)13 ...
Download InChI
Standard InChI Key MVUHWKZSZYZEOK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3307061

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
288.8 288.0786 3.49 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
- - -.17 -.17 3 20 0.53

Structural Alerts

There are 5 structural alerts for CHEMBL3307061. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MVUHWKZSZYZEOK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3307061



PubChem 90643939
ZINC ZINC000169349265

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