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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1300114
CHEMBL1300114
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16Cl3NO2

Additional synonyms for CHEMBL1300114 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c(CC(Cl)(Cl)Cl)c2C(=O)CC(C)(C)Cc2n1O
Standard InChI InChI=1S/C13H16Cl3NO2/c1-7-8(4-13(14,15)16)11-9(17(7)19)5-12 ...
Download InChI
Standard InChI Key JUAZIIXNHHYISS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1300114

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
324.6 323.0247 4.1 1 42.23 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.38 - .97 -1.81 1 19 0.62

Structural Alerts

There are 4 structural alerts for CHEMBL1300114. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JUAZIIXNHHYISS-UHFFFAOYSA-N
PubChem SID: 22414135

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1300114



BindingDB 90301
eMolecules 6776115
Mcule MCULE-5762248680
MolPort MolPort-002-710-956
PubChem 704972
ZINC ZINC000000089490

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