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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL118474
CHEMBL118474
Compound Name ISONICOTINIC ACID HEPTYL ESTER
ChEMBL Synonyms Isonicotinic Acid Heptyl Ester
Max Phase 0
Trade Names
Molecular Formula C13H19NO2

Additional synonyms for CHEMBL118474 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCOC(=O)c1ccncc1
Standard InChI InChI=1S/C13H19NO2/c1-2-3-4-5-6-11-16-13(15)12-7-9-14-10-8-1 ...
Download InChI
Standard InChI Key MRYKDPMXKZAQTR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL118474

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
221.3 221.1416 3.21 7 39.19 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.21 3.83 3.83 1 16 0.52

Structural Alerts

There are 6 structural alerts for CHEMBL118474. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MRYKDPMXKZAQTR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL118474



Nikkaji J191.472C
PubChem 531657
PubChem: Thomson Pharma 135382757

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