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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1215451
CHEMBL1215451
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H25ClN2O4

Additional synonyms for CHEMBL1215451 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CN(C)CCCCCCC(=O)N(O)CCC(=O)O
Standard InChI InChI=1S/C12H24N2O4.ClH/c1-13(2)9-6-4-3-5-7-11(15)14(18)10-8 ...
Download InChI
Standard InChI Key PGACAHVQMDGYFY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1215451

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
260.3 260.1736 1.19 10 81.08 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.35 9.76 .8 -1.71 0 18 0.35

Structural Alerts

There are 10 structural alerts for CHEMBL1215451. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PGACAHVQMDGYFY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1215451



PubChem 46899601
PubChem: Thomson Pharma 99352922

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