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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12017
CHEMBL12017
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H19NO4

Additional synonyms for CHEMBL12017 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCCC(C)CC(=O)N\C(=C/C)\C(=O)O
Standard InChI InChI=1S/C11H19NO4/c1-4-9(11(14)15)12-10(13)7-8(2)5-6-16-3/h ...
Download InChI
Standard InChI Key JCAUQKQYXWAWQZ-WTKPLQERSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12017

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
229.3 229.1314 1.15 7 75.63 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.15 - -.12 -3.32 0 16 0.64

Structural Alerts

There are 4 structural alerts for CHEMBL12017. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JCAUQKQYXWAWQZ-WTKPLQERSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12017



BindingDB 50024054
PubChem 44267640
SureChEMBL SCHEMBL9855154

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