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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL238502
CHEMBL238502
Compound Name HEPTANAMIDE
ChEMBL Synonyms Octanoylamide
Max Phase 0
Trade Names
Molecular Formula C7H15NO

Additional synonyms for CHEMBL238502 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCC(=O)N
Standard InChI InChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)
Standard InChI Key AEDIXYWIVPYNBI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL238502

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
129.2 129.1154 1.44 5 43.09 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.69 1.69 0 9 0.56

Structural Alerts

There are 3 structural alerts for CHEMBL238502. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AEDIXYWIVPYNBI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL238502



ACToR 628-62-6
DrugBank DB02641
EPA CompTox Dashboard DTXSID50211886
FDA SRS 6QX6H3415T
IBM Patent System 6C42D6A7B59FB81152D3F20E81CBB41A
MolPort MolPort-001-781-837
Nikkaji J6.880B
PDBe HPN
PubChem 136449
SureChEMBL SCHEMBL30775
ZINC ZINC000001672870

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