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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3114410
CHEMBL3114410
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H22ClNO2

Additional synonyms for CHEMBL3114410 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CC(C)Oc1cccc(OC(C)C)c1CN
Standard InChI InChI=1S/C13H21NO2.ClH/c1-9(2)15-12-6-5-7-13(11(12)8-14)16-1 ...
Download InChI
Standard InChI Key VIBDTWIMKIGBMI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3114410

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
223.3 223.1572 2.36 5 44.48 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.67 3.34 1.13 1 16 0.83

Structural Alerts

There are no structural alerts for CHEMBL3114410

Compound Cross References

ChemSpider ChemSpider:VIBDTWIMKIGBMI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3114410



PubChem 19835686
SureChEMBL SCHEMBL10351599

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