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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL432561
CHEMBL432561
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H11NO2

Additional synonyms for CHEMBL432561 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCC=C(C1)C(=O)O
Standard InChI InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H ...
Download InChI
Standard InChI Key DNJFTXKSFAMXQF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL432561

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
141.2 141.079 0.33 1 40.54 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.17 8.44 .78 -1.73 0 10 0.57

Structural Alerts

There are 1 structural alerts for CHEMBL432561. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DNJFTXKSFAMXQF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL432561



ACToR 499-04-7
BindingDB 50000107
ChEBI 2813
eMolecules 4842921
EPA CompTox Dashboard DTXSID60198139
FDA SRS 0S8YEV0D4O
Guide to Pharmacology 9487
Human Metabolome Database HMDB0030352
IBM Patent System 9E7C75FA40A61304F8ACBBACECC7903B
KEGG Ligand C10128
Mcule MCULE-5778457701
MolPort MolPort-002-534-170
Nikkaji J6.114J
PubChem 6971195 10355
PubChem: Thomson Pharma 15486639
SureChEMBL SCHEMBL336164
ZINC ZINC000000898976

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