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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12001
CHEMBL12001
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H17Cl2NO3

Additional synonyms for CHEMBL12001 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC\C=C(/NC(=O)C1CC1(Cl)Cl)\C(=O)O
Standard InChI InChI=1S/C12H17Cl2NO3/c1-2-3-4-5-6-9(11(17)18)15-10(16)8-7-1 ...
Download InChI
Standard InChI Key LALWXKAEURAMAW-TWGQIWQCSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12001

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
294.2 293.0585 2.85 7 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
4.13 - 1.9 -1.33 0 18 0.43

Structural Alerts

There are 9 structural alerts for CHEMBL12001. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LALWXKAEURAMAW-TWGQIWQCSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12001



BindingDB 50024071
PubChem 44267683
SureChEMBL SCHEMBL2639097

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