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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL199331
CHEMBL199331
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H11NO4

Additional synonyms for CHEMBL199331 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)[C@H]1CC2CC1[C@H](N2)C(=O)O
Standard InChI InChI=1S/C8H11NO4/c10-7(11)5-2-3-1-4(5)6(9-3)8(12)13/h3-6,9H ...
Download InChI
Standard InChI Key NLXPBTDXNHRYAS-ULOPGSAPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL199331

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
185.2 185.0688 -0.48 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
2.27 10.56 .27 -3.23 0 13 0.54

Structural Alerts

There are 1 structural alerts for CHEMBL199331. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NLXPBTDXNHRYAS-ULOPGSAPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL199331



BindingDB 50180146
PubChem 10419887
PubChem: Thomson Pharma 15438051

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