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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL280797
CHEMBL280797
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H17NO3

Additional synonyms for CHEMBL280797 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CCN)c(OC)c1OC
Standard InChI InChI=1S/C11H17NO3/c1-13-9-5-4-8(6-7-12)10(14-2)11(9)15-3/h4 ...
Download InChI
Standard InChI Key PVLFQRLVSMMSQK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL280797

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
211.3 211.1208 1.21 5 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
- 9.5 .51 -1.55 1 15 0.8

Structural Alerts

There are no structural alerts for CHEMBL280797

Compound Cross References

ChemSpider ChemSpider:PVLFQRLVSMMSQK-UHFFFAOYSA-N
Wikipedia Isomescaline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL280797



ACToR 3937-16-4
eMolecules 977529
EPA CompTox Dashboard DTXSID60192571
FDA SRS Y5A6OUU263
IBM Patent System F45024F0A9C78E89A7188EE229EF9672
Mcule MCULE-8242315392
MolPort MolPort-001-784-679
Nikkaji J273.440K
PubChem 414332
PubChem: Thomson Pharma 16167699
SureChEMBL SCHEMBL1253168
ZINC ZINC000001688170

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