ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3314083
CHEMBL3314083
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H13NO4

Additional synonyms for CHEMBL3314083 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1ccc2C(=O)C(=[N+]([O-])c2c1)c3ccccc3
Standard InChI InChI=1S/C17H13NO4/c1-2-22-17(20)12-8-9-13-14(10-12)18(21)15 ...
Download InChI
Standard InChI Key OTXCVAVYNNGUHV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3314083

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
295.3 295.0845 2.69 3 69.44 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.62 1.62 2 22 0.5

Structural Alerts

There are 5 structural alerts for CHEMBL3314083. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OTXCVAVYNNGUHV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3314083



eMolecules 5856274
Nikkaji J3.331.543K
PubChem 2749669
ZINC ZINC000003845120

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