ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1213475
CHEMBL1213475
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H9NO3

Additional synonyms for CHEMBL1213475 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1CNC(C1)C(=O)O
Standard InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9 ...
Download InChI
Standard InChI Key PMMYEEVYMWASQN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1213475

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
131.1 131.0582 -1.21 1 69.56 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.14 10.3 -.35 -2.85 0 9 0.42

Structural Alerts

There are no structural alerts for CHEMBL1213475

Compound Cross References

ChemSpider ChemSpider:PMMYEEVYMWASQN-UHFFFAOYSA-N
PubChem SID: 125474

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1213475



ACToR 25249-07-4 2584-71-6 618-27-9 49761-17-3 3398-22-9 51-35-4
ChEBI 20392 63137
eMolecules 983975
IBM Patent System 3BA88259C8B86CCD0034503BEFE04840
Mcule MCULE-3129945874
Metabolights MTBLC63137 MTBLC20392
MolPort MolPort-001-788-369
Nikkaji J4.116E
NMRShiftDB 10009020
PubChem 5238478 825
PubChem: Thomson Pharma 15041341
SureChEMBL SCHEMBL22792

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