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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL583176
CHEMBL583176
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H21NO4

Additional synonyms for CHEMBL583176 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCN[C@@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12
Standard InChI InChI=1S/C11H21NO4/c1-2-3-4-12-8-7-10(15)9(14)6(5-13)16-11(7 ...
Download InChI
Standard InChI Key KNQLJVWKKYEBCU-PMXSCFQLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL583176

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
231.3 231.1471 -1.14 5 81.95 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.62 8.24 -.54 -1.55 0 16 0.45

Structural Alerts

There are 1 structural alerts for CHEMBL583176. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KNQLJVWKKYEBCU-PMXSCFQLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL583176



PubChem 45483515
ZINC ZINC000045320702

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