ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL274418
CHEMBL274418
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H19NO3

Additional synonyms for CHEMBL274418 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C=C(/NC(=O)C1CC1(C)C(C)C)\C(=O)O
Standard InChI InChI=1S/C12H19NO3/c1-5-9(11(15)16)13-10(14)8-6-12(8,4)7(2)3 ...
Download InChI
Standard InChI Key KKCBZCHLCHUXCW-UITAMQMPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL274418

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 1.77 4 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
4.16 - 1.2 -1.99 0 16 0.72

Structural Alerts

There are 3 structural alerts for CHEMBL274418. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KKCBZCHLCHUXCW-UITAMQMPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL274418



BindingDB 50024082
PubChem 44267566
SureChEMBL SCHEMBL9749158

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