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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL11831
CHEMBL11831
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H19NO3

Additional synonyms for CHEMBL11831 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C=C(/NC(=O)C1(C)CCCCC1)\C(=O)O
Standard InChI InChI=1S/C12H19NO3/c1-3-9(10(14)15)13-11(16)12(2)7-5-4-6-8-1 ...
Download InChI
Standard InChI Key PIWXTHDWSVPQGQ-OQFOIZHKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL11831

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
225.3 225.1365 2.06 3 66.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.13 - 1.39 -1.82 0 16 0.72

Structural Alerts

There are 4 structural alerts for CHEMBL11831. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PIWXTHDWSVPQGQ-OQFOIZHKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL11831



PubChem 44267628
ZINC ZINC000026024294

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