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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1330343
CHEMBL1330343
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H12N2O2

Additional synonyms for CHEMBL1330343 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1ccc(NC(=O)N)cc1
Standard InChI InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H ...
Download InChI
Standard InChI Key GGLIEWRLXDLBBF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1330343

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
180.2 180.0899 1.58 3 64.35 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.24 1 1 1 13 0.74

Structural Alerts

There are no structural alerts for CHEMBL1330343

Compound Cross References

ChemSpider ChemSpider:GGLIEWRLXDLBBF-UHFFFAOYSA-N
PubChem SID: 144211657 SID: 3714087

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1330343



ACToR 150-69-6
Brenda 36524
ChEBI 82462
eMolecules 859151
EPA CompTox Dashboard DTXSID9020580
FDA SRS 8U78KF577Z
Human Metabolome Database HMDB0032565
IBM Patent System DD66E8A09FEF9B74C0683A2B08D65533
KEGG Ligand C19415
Mcule MCULE-3095219240
MolPort MolPort-000-142-054
Nikkaji J5.857B
PubChem 9013
PubChem: Thomson Pharma 14992719
SureChEMBL SCHEMBL177957
ZINC ZINC000000135199

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