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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1997241
CHEMBL1997241
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H14N2O3

Additional synonyms for CHEMBL1997241 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(CCC1=O)c2ccc3N(C)C(=O)Oc3c2
Standard InChI InChI=1S/C13H14N2O3/c1-14-9(5-6-12(14)16)8-3-4-10-11(7-8)18- ...
Download InChI
Standard InChI Key ULAUXTXQVSIIEA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1997241

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
246.3 246.1004 1.42 1 55.45 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .97 .97 2 18 0.76

Structural Alerts

There are no structural alerts for CHEMBL1997241

Compound Cross References

ChemSpider ChemSpider:ULAUXTXQVSIIEA-UHFFFAOYSA-N
PubChem SID: 498335

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1997241



PubChem 367276

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