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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1275863
CHEMBL1275863
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H9NO3

Additional synonyms for CHEMBL1275863 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1)N2C(=O)CCC2=O
Standard InChI InChI=1S/C10H9NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1- ...
Download InChI
Standard InChI Key SWLPIQAFVWFMIR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1275863

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
191.2 191.0582 1.05 1 57.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.22 .43 -.41 -.42 1 14 0.67

Structural Alerts

There are 1 structural alerts for CHEMBL1275863. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SWLPIQAFVWFMIR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1275863



eMolecules 3925566
EPA CompTox Dashboard DTXSID70359153
Mcule MCULE-4152533307
MolPort MolPort-000-385-163
Nikkaji J996.499A
PubChem 946468
SureChEMBL SCHEMBL572883
ZINC ZINC000000545100

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