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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL19044
CHEMBL19044
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H21NO2

Additional synonyms for CHEMBL19044 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(C)Cc1cc(OC)c(C)cc1OC
Standard InChI InChI=1S/C13H21NO2/c1-9-6-13(16-5)11(7-10(2)14-3)8-12(9)15-4 ...
Download InChI
Standard InChI Key IWYGVDBZCSCJGT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL19044

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
223.3 223.1572 2.52 5 30.49 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.22 2.63 0 1 16 0.83

Structural Alerts

There are no structural alerts for CHEMBL19044

Compound Cross References

ChemSpider ChemSpider:IWYGVDBZCSCJGT-UHFFFAOYSA-N
Wikipedia Beatrice_(psychedelic)

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL19044



ACToR 24286-44-0
IBM Patent System 5E41BFF9D2D6E84C5F7A4AF110308A31
Nikkaji J50.039I
PubChem 212480
SureChEMBL SCHEMBL5306335

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