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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14226
CHEMBL14226
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H18N2O2

Additional synonyms for CHEMBL14226 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)Oc1ccccc1OCC2=NCCN2
Standard InChI InChI=1S/C13H18N2O2/c1-10(2)17-12-6-4-3-5-11(12)16-9-13-14-7 ...
Download InChI
Standard InChI Key ZRUHGVAUKVWJED-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL14226

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
234.3 234.1368 1.85 5 42.85 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.86 2.12 .25 1 17 0.85

Structural Alerts

There are no structural alerts for CHEMBL14226

Compound Cross References

ChemSpider ChemSpider:ZRUHGVAUKVWJED-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14226



PubChem 9996353
ZINC ZINC000013805967

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