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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL64103
CHEMBL64103
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17NO3

Additional synonyms for CHEMBL64103 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)N1CCCC(C1=O)c2ccccc2
Standard InChI InChI=1S/C14H17NO3/c1-2-18-14(17)15-10-6-9-12(13(15)16)11-7- ...
Download InChI
Standard InChI Key MLIRJYURQYAVJP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL64103

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 2.56 3 46.61 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.82 1.82 1 18 0.82

Structural Alerts

There are 1 structural alerts for CHEMBL64103. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MLIRJYURQYAVJP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL64103



EPA CompTox Dashboard DTXSID00500136
PubChem 12488709

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