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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2112311
CHEMBL2112311
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H16F3NO2

Additional synonyms for CHEMBL2112311 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@@H]1[C@H](C)CNc2cc3OC(=O)C=C(c3cc12)C(F)(F)F
Standard InChI InChI=1S/C16H16F3NO2/c1-3-9-8(2)7-20-13-6-14-11(4-10(9)13)12 ...
Download InChI
Standard InChI Key HGHRCZOIYJBGPL-RKDXNWHRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2112311

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
311.3 311.1133 4.37 1 42.24 NEUTRAL


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
- 4.47 3.96 3.96 2 22 0.8

Structural Alerts

There are 5 structural alerts for CHEMBL2112311. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HGHRCZOIYJBGPL-RKDXNWHRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2112311



BindingDB 50403729
PubChem 53875787
ZINC ZINC000100827341

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