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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL126963
CHEMBL126963
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H19NO3

Additional synonyms for CHEMBL126963 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1cc(CCN)cc(OC)c1OC
Standard InChI InChI=1S/C12H19NO3/c1-4-16-11-8-9(5-6-13)7-10(14-2)12(11)15- ...
Download InChI
Standard InChI Key HNBAVLIQFTYMAX-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL126963

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
225.3 225.1365 1.56 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
- 9.58 1.04 -1.09 1 16 0.8

Structural Alerts

There are no structural alerts for CHEMBL126963

Compound Cross References

ChemSpider ChemSpider:HNBAVLIQFTYMAX-UHFFFAOYSA-N
Wikipedia Metaescaline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL126963



EPA CompTox Dashboard DTXSID30658376
Nikkaji J273.442G
PubChem 44350068

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