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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL128038
CHEMBL128038
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H21NO3

Additional synonyms for CHEMBL128038 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1c(OC)cc(CC(C)N)cc1OC
Standard InChI InChI=1S/C13H21NO3/c1-5-17-13-11(15-3)7-10(6-9(2)14)8-12(13) ...
Download InChI
Standard InChI Key AHLXCGRWNKUNTQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL128038

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
239.3 239.1521 1.93 6 53.71 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.62 1.4 -.77 1 17 0.82

Structural Alerts

There are no structural alerts for CHEMBL128038

Compound Cross References

ChemSpider ChemSpider:AHLXCGRWNKUNTQ-UHFFFAOYSA-N
Wikipedia 3C-E

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL128038



EPA CompTox Dashboard DTXSID40658382
PubChem 44350137
SureChEMBL SCHEMBL5308245

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