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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL608684
CHEMBL608684
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H13NO3

Additional synonyms for CHEMBL608684 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1CNC2(CC2)[C@@H](O)[C@H]1O
Standard InChI InChI=1S/C7H13NO3/c9-4-3-8-7(1-2-7)6(11)5(4)10/h4-6,8-11H,1- ...
Download InChI
Standard InChI Key VCFIPARMELTEKE-SRQIZXRXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL608684

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
159.2 159.0895 -1.8 0 72.72 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.88 -1.02 -2.35 0 11 0.34

Structural Alerts

There are no structural alerts for CHEMBL608684

Compound Cross References

ChemSpider ChemSpider:VCFIPARMELTEKE-SRQIZXRXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL608684



BindingDB 50304629
PubChem 46196564
PubChem: Thomson Pharma 96050406

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