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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL332706
CHEMBL332706
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H14N2O4

Additional synonyms for CHEMBL332706 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)OC1CCc2c1[nH]c3C(=O)C=C(N4CC4)C(=O)c23
Standard InChI InChI=1S/C15H14N2O4/c1-7(18)21-11-3-2-8-12-14(16-13(8)11)10( ...
Download InChI
Standard InChI Key IVSVLXKZTWTOQI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL332706

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 1.14 2 79.24 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
12.57 .46 2.24 2.24 1 21 0.65

Structural Alerts

There are 16 structural alerts for CHEMBL332706. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IVSVLXKZTWTOQI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL332706



IBM Patent System A8A235292AE65E9BF44D2882D2F73859
Nikkaji J1.637.079G
PubChem 11098123
PubChem: Thomson Pharma 16170296
SureChEMBL SCHEMBL7248769

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