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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2171711
CHEMBL2171711
Compound Name
ChEMBL Synonyms 1,2,5-Oxadiazole
Max Phase 0
Trade Names
Molecular Formula C2H2N2O

Additional synonyms for CHEMBL2171711 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES o1nccn1
Standard InChI InChI=1S/C2H2N2O/c1-2-4-5-3-1/h1-2H
Standard InChI Key JKFAIQOWCVVSKC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2171711

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
70.1 70.0167 0.07 0 38.92 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .16 .16 1 5 0.43

Structural Alerts

There are no structural alerts for CHEMBL2171711

Compound Cross References

ChemSpider ChemSpider:JKFAIQOWCVVSKC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2171711



ACToR 288-37-9
EPA CompTox Dashboard DTXSID50182981
Nikkaji J247.847A
PubChem 67517
PubChem: Thomson Pharma 17488784
SureChEMBL SCHEMBL15014
ZINC ZINC000004994469

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