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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3309499
CHEMBL3309499
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H15NO5

Additional synonyms for CHEMBL3309499 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(OCCCOc2ccc3OCOc3c2)on1
Standard InChI InChI=1S/C14H15NO5/c1-10-7-14(20-15-10)17-6-2-5-16-11-3-4-12 ...
Download InChI
Standard InChI Key DEGRIXXVYUFQSY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3309499

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
277.3 277.095 2.56 6 62.95 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.43 2.43 2 20 0.76

Structural Alerts

There are 2 structural alerts for CHEMBL3309499. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DEGRIXXVYUFQSY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3309499



PubChem 118705893
ZINC ZINC000299835309

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