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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1277741
CHEMBL1277741
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H8ClF3O4

Additional synonyms for CHEMBL1277741 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cc(cc(Cl)c1O)c2ccc(OC(F)(F)F)cc2
Standard InChI InChI=1S/C14H8ClF3O4/c15-11-6-8(5-10(12(11)19)13(20)21)7-1-3 ...
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Standard InChI Key KTNXBRHUYBEBOB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1277741

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
332.7 332.0063 4.31 3 66.76 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.29 - 5.5 2.35 2 22 0.88

Structural Alerts

There are 1 structural alerts for CHEMBL1277741. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KTNXBRHUYBEBOB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1277741



BindingDB 50330424
PubChem 49844133
PubChem: Thomson Pharma 104172131
ZINC ZINC000064447738

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