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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL9752
CHEMBL9752
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H22N2O4

Additional synonyms for CHEMBL9752 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCc1c(O)noc1CC(N)C(=O)O
Standard InChI InChI=1S/C13H22N2O4/c1-2-3-4-5-6-7-9-11(19-15-12(9)16)8-10(1 ...
Download InChI
Standard InChI Key JDLIHBPSEBOGSR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL9752

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
270.3 270.158 1.85 9 109.58 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.02 8.72 2.49 -.11 1 19 0.59

Structural Alerts

There are 6 structural alerts for CHEMBL9752. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JDLIHBPSEBOGSR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL9752



Nikkaji J1.524.065B
PubChem 10730753
PubChem: Thomson Pharma 15766608

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