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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL43131
CHEMBL43131
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H7NO4

Additional synonyms for CHEMBL43131 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)[C@H]1C[C@@H](N1)C(=O)O
Standard InChI InChI=1S/C5H7NO4/c7-4(8)2-1-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8) ...
Download InChI
Standard InChI Key JMVIGOFRIJJUAW-PWNYCUMCSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL43131

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
145.1 145.0375 -1.11 2 86.63 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.73 9.8 .11 -3.39 0 10 0.46

Structural Alerts

There are 1 structural alerts for CHEMBL43131. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JMVIGOFRIJJUAW-PWNYCUMCSA-N
PubChem SID: 11110698

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL43131



ACToR 127310-57-0
BindingDB 50079270
eMolecules 533981
IBM Patent System A8E781AD420F28FD96B2E1B5EA935C83
Nikkaji J557.844B
PubChem 124432
PubChem: Thomson Pharma 14992136
SureChEMBL SCHEMBL179769
ZINC ZINC000002567715

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