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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL250403
CHEMBL250403
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H19NO2

Additional synonyms for CHEMBL250403 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1CCO[C@@H](C1)c2cccc(O)c2
Standard InChI InChI=1S/C13H19NO2/c1-2-6-14-7-8-16-13(10-14)11-4-3-5-12(15) ...
Download InChI
Standard InChI Key WYEGTIGJSHGEID-ZDUSSCGKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL250403

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 2.18 3 32.7 NEUTRAL


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
9.73 7.53 2.15 1.79 1 16 0.85

Structural Alerts

There are no structural alerts for CHEMBL250403

Compound Cross References

ChemSpider ChemSpider:WYEGTIGJSHGEID-ZDUSSCGKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL250403



BindingDB 50226008
EPA CompTox Dashboard DTXSID90430791
IBM Patent System 3E6D6E48306949585CADEA6ED03205CE
PubChem 9794475
PubChem: Thomson Pharma 14994206 14749121
SureChEMBL SCHEMBL2078437
ZINC ZINC000026822913

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