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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12829
CHEMBL12829
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17NO3

Additional synonyms for CHEMBL12829 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)\C=C\C(Cc1ccccc1)NC(=O)C
Standard InChI InChI=1S/C14H17NO3/c1-11(16)15-13(8-9-14(17)18-2)10-12-6-4-3 ...
Download InChI
Standard InChI Key FKFNFAHAXJTCGN-CMDGGOBGSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12829

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
247.3 247.1208 1.46 5 55.4 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.02 1.02 1 18 0.63

Structural Alerts

There are 6 structural alerts for CHEMBL12829. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FKFNFAHAXJTCGN-CMDGGOBGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12829



BindingDB 50026011
PubChem 44268355

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