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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL173782
CHEMBL173782
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H22N2O

Additional synonyms for CHEMBL173782 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)CCCCCNCCCN
Standard InChI InChI=1S/C10H22N2O/c1-10(13)6-3-2-4-8-12-9-5-7-11/h12H,2-9,1 ...
Download InChI
Standard InChI Key IINWDBQBGSUBQT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL173782

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
186.3 186.1732 1.07 9 55.12 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.6 .18 -3.71 0 13 0.53

Structural Alerts

There are 5 structural alerts for CHEMBL173782. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IINWDBQBGSUBQT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL173782



ACToR 122269-09-4
BindingDB 50405937
Brenda 47783 206503
EPA CompTox Dashboard DTXSID70153557
Nikkaji J1.107.214C
PubChem 129689
SureChEMBL SCHEMBL12409526

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