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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2047856
CHEMBL2047856
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H9FN2O2

Additional synonyms for CHEMBL2047856 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@H]1Cc2cccc(F)c2N(O)C1=O
Standard InChI InChI=1S/C9H9FN2O2/c10-6-3-1-2-5-4-7(11)9(13)12(14)8(5)6/h1- ...
Download InChI
Standard InChI Key ABTVLARWJVWOLQ-ZETCQYMHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2047856

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
196.2 196.0648 0.42 0 66.56 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.22 5.83 -.74 -.81 1 14 0.59

Structural Alerts

There are 2 structural alerts for CHEMBL2047856. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ABTVLARWJVWOLQ-ZETCQYMHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2047856



BindingDB 50386303
IBM Patent System F0C88FAC3C2E34E0EE6C7FEFD0119B17
PubChem 59627051
PubChem: Thomson Pharma 148138843
SureChEMBL SCHEMBL6763318
ZINC ZINC000084653821

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