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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3321891
CHEMBL3321891
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H19NO2

Additional synonyms for CHEMBL3321891 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CN2CCCCC2)ccc1O
Standard InChI InChI=1S/C13H19NO2/c1-16-13-9-11(5-6-12(13)15)10-14-7-3-2-4- ...
Download InChI
Standard InChI Key BKZDFGOUPCCFCI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3321891

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
221.3 221.1416 2.39 3 32.7 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
9.89 8.64 1.8 .54 1 16 0.85

Structural Alerts

There are no structural alerts for CHEMBL3321891

Compound Cross References

ChemSpider ChemSpider:BKZDFGOUPCCFCI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3321891



IBM Patent System F0AC99970CB55797ACE4AD39C47E563C
Mcule MCULE-1580293249
MolPort MolPort-002-084-198
Nikkaji J3.374.030A
PubChem 782631
SureChEMBL SCHEMBL4150936
ZINC ZINC000004987566

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