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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL307568
CHEMBL307568
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H19NO2

Additional synonyms for CHEMBL307568 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)Cc1ccc(CC(=O)N(C)O)cc1
Standard InChI InChI=1S/C13H19NO2/c1-10(2)8-11-4-6-12(7-5-11)9-13(15)14(3)1 ...
Download InChI
Standard InChI Key JGCRJXZVXWNIEL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL307568

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
221.3 221.1416 2.74 4 40.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.07 - 2.97 2.96 1 16 0.63

Structural Alerts

There are 5 structural alerts for CHEMBL307568. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JGCRJXZVXWNIEL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL307568



BindingDB 50015123
PubChem 44307535
ZINC ZINC000026248676

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