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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1215590
CHEMBL1215590
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H27ClN2O4

Additional synonyms for CHEMBL1215590 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CNCCCCCCCCC(=O)N(O)CCC(=O)O
Standard InChI InChI=1S/C13H26N2O4.ClH/c1-14-10-7-5-3-2-4-6-8-12(16)15(19)1 ...
Download InChI
Standard InChI Key MJNZLPUALQHHCE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1215590

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
274.4 274.1893 1.63 12 89.87 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
4.35 10.77 1.33 -1.17 0 19 0.29

Structural Alerts

There are 12 structural alerts for CHEMBL1215590. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MJNZLPUALQHHCE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1215590



PubChem 46899768
PubChem: Thomson Pharma 99353094

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