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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL593001
CHEMBL593001
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H15NO2

Additional synonyms for CHEMBL593001 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2CCN(C)Cc2cc1O
Standard InChI InChI=1S/C11H15NO2/c1-12-4-3-8-6-11(14-2)10(13)5-9(8)7-12/h5 ...
Download InChI
Standard InChI Key FELOSQQXIHRUSH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL593001

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
193.2 193.1103 1.72 1 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
10.24 8.28 .01 -.88 1 14 0.74

Structural Alerts

There are no structural alerts for CHEMBL593001

Compound Cross References

ChemSpider ChemSpider:FELOSQQXIHRUSH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL593001



ACToR 450-14-6
BindingDB 50006640
eMolecules 7452029
EPA CompTox Dashboard DTXSID60299630
Nikkaji J11.374C
PubChem 280225
ZINC ZINC000000338406

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