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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL276692
CHEMBL276692
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H19NO3

Additional synonyms for CHEMBL276692 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1(CC)CC1C(=O)N\C(=C/C)\C(=O)O
Standard InChI InChI=1S/C12H19NO3/c1-4-9(11(15)16)13-10(14)8-7-12(8,5-2)6-3 ...
Download InChI
Standard InChI Key AKZXZWGQZMFERG-WTKPLQERSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL276692

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
225.3 225.1365 1.92 5 66.4 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.16 - 1.36 -1.83 0 16 0.7

Structural Alerts

There are 3 structural alerts for CHEMBL276692. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AKZXZWGQZMFERG-WTKPLQERSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL276692



BindingDB 50024086
PubChem 13505570
SureChEMBL SCHEMBL9748250

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