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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1515795
CHEMBL1515795
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H6N4O5

Additional synonyms for CHEMBL1515795 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1oc(\C=N/N2CC(=O)NC2=O)cc1
Standard InChI InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(1 ...
Download InChI
Standard InChI Key NXFQHRVNIOXGAQ-OQFOIZHKSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1515795

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
238.2 238.0338 0.07 3 118.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 9 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.55 - -.47 -.7 1 17 0.35

Structural Alerts

There are 6 structural alerts for CHEMBL1515795. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NXFQHRVNIOXGAQ-OQFOIZHKSA-N
PubChem SID: 11112186

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1515795



ChemicalBook CB7346080
eMolecules 25717261
Human Metabolome Database HMDB0014836
MolPort MolPort-003-984-028
PharmGKB PA450640
PubChem 5353830
SureChEMBL SCHEMBL29471
ZINC ZINC000007997568

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