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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1309249
CHEMBL1309249
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17NO3

Additional synonyms for CHEMBL1309249 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(Oc1ccc2CCCc2c1)N3CCOCC3
Standard InChI InChI=1S/C14H17NO3/c16-14(15-6-8-17-9-7-15)18-13-5-4-11-2-1- ...
Download InChI
Standard InChI Key UWPRYCXYILOQNJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1309249

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
247.3 247.1208 2.01 1 38.77 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.15 3.15 1 18 0.76

Structural Alerts

There are 2 structural alerts for CHEMBL1309249. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UWPRYCXYILOQNJ-UHFFFAOYSA-N
PubChem SID: 4255603

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1309249



Mcule MCULE-5026310792
MolPort MolPort-002-012-337
PubChem 978197
ZINC ZINC000000621563

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