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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2347053
CHEMBL2347053
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H12N4O3

Additional synonyms for CHEMBL2347053 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1ccccc1c2n[nH]cc2\C=C\3/C(=O)Nc4ccccc34
Standard InChI InChI=1S/C18H12N4O3/c23-18-14(12-5-1-3-7-15(12)20-18)9-11-10 ...
Download InChI
Standard InChI Key XLYVQVWMTOLDNL-ZROIWOOFSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2347053

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
332.3 332.0909 3.48 3 100.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.16 .07 2.32 2.32 3 25 0.44

Structural Alerts

There are 7 structural alerts for CHEMBL2347053. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XLYVQVWMTOLDNL-ZROIWOOFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2347053



eMolecules 26487172
MolPort MolPort-002-922-194
PubChem 5703619
PubChem: Thomson Pharma 163500832
ZINC ZINC000012369272

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