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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14082
CHEMBL14082
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17ClO3

Additional synonyms for CHEMBL14082 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)C1(CCCc2ccc(Cl)cc2)CO1
Standard InChI InChI=1S/C14H17ClO3/c1-2-17-13(16)14(10-18-14)9-3-4-11-5-7-1 ...
Download InChI
Standard InChI Key JRJKRKPUMKSDEX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL14082

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
268.7 268.0866 2.99 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
- - 3.18 3.18 1 18 0.59

Structural Alerts

There are 11 structural alerts for CHEMBL14082. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JRJKRKPUMKSDEX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14082



ACToR 78573-33-8
IBM Patent System 2262F7D46020305AF2B61685FFA3CD8F
Nikkaji J75.670I
PubChem 54214
SureChEMBL SCHEMBL11264433

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