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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14477
CHEMBL14477
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H18O3

Additional synonyms for CHEMBL14477 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)C1(CCCc2ccccc2)CO1
Standard InChI InChI=1S/C14H18O3/c1-2-16-13(15)14(11-17-14)10-6-9-12-7-4-3- ...
Download InChI
Standard InChI Key SOPMCXNSCRPNRU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL14477

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
234.3 234.1256 2.34 6 38.83 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.6 2.6 1 17 0.56

Structural Alerts

There are 11 structural alerts for CHEMBL14477. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SOPMCXNSCRPNRU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14477



IBM Patent System F8EB4D2F8CF9BEF71B7938C19F63D961
PubChem 12932109
SureChEMBL SCHEMBL11265171

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