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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2435016
CHEMBL2435016
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H13N3O

Additional synonyms for CHEMBL2435016 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc[n+](cc1)[C-](C=C(C#N)C#N)C(=O)c2ccccc2
Standard InChI InChI=1S/C18H13N3O/c1-14-7-9-21(10-8-14)17(11-15(12-19)13-20 ...
Download InChI
Standard InChI Key YGNUZKMQKHAKFO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2435016

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
287.3 287.1059 2.52 4 68.53 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - - - 2 22 0.38

Structural Alerts

There are 12 structural alerts for CHEMBL2435016. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YGNUZKMQKHAKFO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2435016




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