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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1303445
CHEMBL1303445
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16N2O4

Additional synonyms for CHEMBL1303445 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1ncccc1C(=O)OCC(=O)NC2CC2
Standard InChI InChI=1S/C13H16N2O4/c1-2-18-12-10(4-3-7-14-12)13(17)19-8-11( ...
Download InChI
Standard InChI Key IEZJWUFIQFNBGS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1303445

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
264.3 264.111 0.92 6 77.52 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.52 1.78 .54 .54 1 19 0.77

Structural Alerts

There are 2 structural alerts for CHEMBL1303445. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IEZJWUFIQFNBGS-UHFFFAOYSA-N
PubChem SID: 24829772

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1303445



eMolecules 2948179
Mcule MCULE-7865657361
MolPort MolPort-003-997-917
PubChem 2332851
ZINC ZINC000003214451

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