ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13722
CHEMBL13722
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H14N2O4

Additional synonyms for CHEMBL13722 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)Oc2ccc(cc2C(=C1)C(=O)NCC#C)[N+](=O)[O-]
Standard InChI InChI=1S/C15H14N2O4/c1-4-7-16-14(18)12-9-15(2,3)21-13-6-5-10 ...
Download InChI
Standard InChI Key JXXSVIOYXBXAJG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13722

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
286.3 286.0954 1.9 3 81.47 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12 - 2.31 2.31 1 21 0.52

Structural Alerts

There are 7 structural alerts for CHEMBL13722. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JXXSVIOYXBXAJG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13722



PubChem 44268807
ZINC ZINC000040465762

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