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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL39873
CHEMBL39873
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H24N2O6

Additional synonyms for CHEMBL39873 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C=N\OCC(O)CNC(C)(C)C.OC(=O)\C=C\C(=O)O
Standard InChI InChI=1S/C9H20N2O2.C4H4O4/c1-5-11-13-7-8(12)6-10-9(2,3)4;5-3 ...
Download InChI
Standard InChI Key AOEKXTNATAJARR-IERGNXEDSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL39873

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
188.3 188.1525 0.76 5 53.85 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.69 .66 -1.6 0 13 0.49

Structural Alerts

There are 6 structural alerts for CHEMBL39873. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AOEKXTNATAJARR-IERGNXEDSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL39873



PubChem 44285269

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