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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2047861
CHEMBL2047861
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H9ClN2O2

Additional synonyms for CHEMBL2047861 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@H]1Cc2ccc(Cl)cc2N(O)C1=O
Standard InChI InChI=1S/C9H9ClN2O2/c10-6-2-1-5-3-7(11)9(13)12(14)8(5)4-6/h1 ...
Download InChI
Standard InChI Key UAIVPPAGWHXQPR-ZETCQYMHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2047861

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
212.6 212.0353 0.95 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
8.26 5.91 -.16 -.23 1 14 0.63

Structural Alerts

There are 2 structural alerts for CHEMBL2047861. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UAIVPPAGWHXQPR-ZETCQYMHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2047861



BindingDB 50386308
IBM Patent System 45152851D383B1FE5EF8E623E582DA73
PubChem 22868930
PubChem: Thomson Pharma 124390261
SureChEMBL SCHEMBL7423257
ZINC ZINC000031439491

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