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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1275862
CHEMBL1275862
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H11NO4

Additional synonyms for CHEMBL1275862 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCC(=O)Nc1ccc(O)cc1
Standard InChI InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(14)15/h1 ...
Download InChI
Standard InChI Key GTGJPSXOXNMQKV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1275862

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
209.2 209.0688 1.2 4 86.63 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.75 1.65 .13 -2.69 1 15 0.65

Structural Alerts

There are 1 structural alerts for CHEMBL1275862. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GTGJPSXOXNMQKV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1275862



BindingDB 50330386
eMolecules 9397235
EPA CompTox Dashboard DTXSID80345567
IBM Patent System 6156312AE39FD78CB0C2D0A66A1B059E
Mcule MCULE-4231074153
MolPort MolPort-000-385-120
Nikkaji J1.204.693F
PubChem 605610
SureChEMBL SCHEMBL8352371
ZINC ZINC000005253278

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