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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL135217
CHEMBL135217
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H23NO3

Additional synonyms for CHEMBL135217 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1OC)C2(CCC(=O)CC2)N(C)C
Standard InChI InChI=1S/C16H23NO3/c1-17(2)16(9-7-13(18)8-10-16)12-5-6-14(19 ...
Download InChI
Standard InChI Key HVKRFWCCSCENQC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL135217

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
277.4 277.1678 2.6 4 38.77 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.94 1.55 .9 1 20 0.85

Structural Alerts

There are 1 structural alerts for CHEMBL135217. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HVKRFWCCSCENQC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL135217



IBM Patent System 17AF76EF4C3390185B3DF6F42E3D022D
PubChem 12595646
SureChEMBL SCHEMBL11089830
ZINC ZINC000027427024

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