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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2333402
CHEMBL2333402
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H7F4NO3S

Additional synonyms for CHEMBL2333402 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1c(F)c(F)c(Oc2ccccc2)c(F)c1F
Standard InChI InChI=1S/C12H7F4NO3S/c13-7-9(15)12(21(17,18)19)10(16)8(14)11 ...
Download InChI
Standard InChI Key ODAPZIQZQHNWJS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2333402

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
321.3 321.0083 2.68 3 69.39 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.91 - 1.59 1.57 2 21 0.7

Structural Alerts

There are 3 structural alerts for CHEMBL2333402. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ODAPZIQZQHNWJS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2333402



BindingDB 50429916
PubChem 71584327
PubChem: Thomson Pharma 163636456
SureChEMBL SCHEMBL15648269
ZINC ZINC000095588905

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