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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL86305
CHEMBL86305
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H13NO2

Additional synonyms for CHEMBL86305 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1CNC[C@H](O)C1O
Standard InChI InChI=1S/C6H13NO2/c1-4-2-7-3-5(8)6(4)9/h4-9H,2-3H2,1H3/t4?,5 ...
Download InChI
Standard InChI Key WPRCMXASRHJGNG-XRVVJQKQSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL86305

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
131.2 131.0946 -1.05 0 52.49 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.11 -.58 -2.26 0 9 0.39

Structural Alerts

There are no structural alerts for CHEMBL86305

Compound Cross References

ChemSpider ChemSpider:WPRCMXASRHJGNG-XRVVJQKQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL86305



BindingDB 50104412
PubChem 44319486

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