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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12049
CHEMBL12049
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17NO3

Additional synonyms for CHEMBL12049 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C=C(/NC(=O)CCCc1ccccc1)\C(=O)O
Standard InChI InChI=1S/C14H17NO3/c1-2-12(14(17)18)15-13(16)10-6-9-11-7-4-3 ...
Download InChI
Standard InChI Key QNGYLHKGSNNZBB-OIXVIMQBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12049

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 2.11 6 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 - 1.51 -1.69 1 18 0.76

Structural Alerts

There are 4 structural alerts for CHEMBL12049. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QNGYLHKGSNNZBB-OIXVIMQBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12049



BindingDB 50024035
PubChem 44267722
SureChEMBL SCHEMBL10775689
ZINC ZINC000026025991

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