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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL396740
CHEMBL396740
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H23NO3

Additional synonyms for CHEMBL396740 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1CN2[C@@H](CCC2=O)C(=O)OC(C)(C)C
Standard InChI InChI=1S/C17H23NO3/c1-12-7-5-6-8-13(12)11-18-14(9-10-15(18)1 ...
Download InChI
Standard InChI Key RLONFFSCDFOPJV-AWEZNQCLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL396740

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
289.4 289.1678 2.83 3 46.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.16 2.16 1 21 0.8

Structural Alerts

There are 1 structural alerts for CHEMBL396740. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RLONFFSCDFOPJV-AWEZNQCLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL396740



PubChem 44427029
ZINC ZINC000028708744

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