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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12794
CHEMBL12794
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H16N2O

Additional synonyms for CHEMBL12794 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(N1CCc2c(C1)[nH]c3ccccc23)c4occc4
Standard InChI InChI=1S/C16H16N2O/c1-2-6-15-13(5-1)14-7-8-18(11-16(14)17-15 ...
Download InChI
Standard InChI Key ZRULTOBSPFDFOV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12794

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
252.3 252.1263 3.32 2 32.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.03 2.59 1.87 3 19 0.76

Structural Alerts

There are no structural alerts for CHEMBL12794

Compound Cross References

ChemSpider ChemSpider:ZRULTOBSPFDFOV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12794



Mcule MCULE-1157166994
MolPort MolPort-044-721-808
PubChem 40422099
ZINC ZINC000002490800

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