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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL432852
CHEMBL432852
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H13NO2S

Additional synonyms for CHEMBL432852 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCCCC(S)C(=O)O
Standard InChI InChI=1S/C6H13NO2S/c7-4-2-1-3-5(10)6(8)9/h5,10H,1-4,7H2,(H,8 ...
Download InChI
Standard InChI Key JNQDJHCXDRGZJD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL432852

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
163.2 163.0667 0.5 5 63.32 ZWITTERION


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
3.64 10.61 .33 -2.17 0 10 0.41

Structural Alerts

There are 8 structural alerts for CHEMBL432852. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JNQDJHCXDRGZJD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL432852



BindingDB 50036831
Guide to Pharmacology 8667
PubChem 20384324
SureChEMBL SCHEMBL11506085

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