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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2062984
CHEMBL2062984
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H9NO5

Additional synonyms for CHEMBL2062984 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)[C@@H]1C\C(=C/C=O)\C=C(N1)C(=O)O
Standard InChI InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3 ...
Download InChI
Standard InChI Key YQDKULBMDMPFLH-FSRBREEPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2062984

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
211.2 211.0481 -0.47 3 103.7 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.69 10.2 -.2 -3.71 0 15 0.43

Structural Alerts

There are 10 structural alerts for CHEMBL2062984. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YQDKULBMDMPFLH-FSRBREEPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2062984



ACToR 18766-66-0
ChEBI 27483
KEGG Ligand C08538
Metabolights MTBLC27483
PubChem 5281176
PubChem: Thomson Pharma 163429581
SureChEMBL SCHEMBL2186623

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