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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1300924
CHEMBL1300924
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H13F3N2O4S

Additional synonyms for CHEMBL1300924 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1ccccc1S(=O)(=O)N2CCCC(C2)C(F)(F)F
Standard InChI InChI=1S/C12H13F3N2O4S/c13-12(14,15)9-4-3-7-16(8-9)22(20,21) ...
Download InChI
Standard InChI Key JFLLFVAEUVXDLN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1300924

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
338.3 338.0548 2.56 3 80.52 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.31 3.31 1 22 0.63

Structural Alerts

There are 5 structural alerts for CHEMBL1300924. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JFLLFVAEUVXDLN-UHFFFAOYSA-N
PubChem SID: 47201519

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1300924



eMolecules 1221588
Mcule MCULE-1179903312
MolPort MolPort-000-431-488
PubChem 2930302

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