ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL371104
CHEMBL371104
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H22O2

Additional synonyms for CHEMBL371104 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(C1CC1)c2ccc(OCC3CCCCC3)cc2
Standard InChI InChI=1S/C17H22O2/c18-17(14-6-7-14)15-8-10-16(11-9-15)19-12- ...
Download InChI
Standard InChI Key OCDSUWINRBEANT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL371104

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
258.4 258.162 4.24 5 26.3 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.72 4.72 1 19 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL371104. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OCDSUWINRBEANT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL371104



PubChem 6482544
ZINC ZINC000028528144

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