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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL433721
CHEMBL433721
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H7N3O2

Additional synonyms for CHEMBL433721 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc(cc1N)[N+](=O)[O-]
Standard InChI InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2
Standard InChI Key RAUWPNXIALNKQM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL433721

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
153.1 153.0538 0.76 1 95.18 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.06 .76 .76 1 11 0.35

Structural Alerts

There are 8 structural alerts for CHEMBL433721. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RAUWPNXIALNKQM-UHFFFAOYSA-N
PubChem SID: 144209511 SID: 144213128 SID: 17389799 SID: 26753064

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL433721



ACToR 99-56-9
ChEBI 67116
eMolecules 478331
EPA CompTox Dashboard DTXSID9020958
FDA SRS 5A9AX7Y0TT
IBM Patent System 3CE7C9AA3D4CFBF9F1508B2DBA831E35
KEGG Ligand C19384
Mcule MCULE-1032714780
MolPort MolPort-001-641-008
NMRShiftDB 20045271
PubChem 5111791
PubChem: Thomson Pharma 15041550
SureChEMBL SCHEMBL78293
ZINC ZINC000003860878

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