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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL540015
CHEMBL540015
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H18Cl2N2O5

Additional synonyms for CHEMBL540015 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.Cl.N[C@@]1(C[C@@H](N(Cc2ccccc2O)C1)C(=O)O)C(=O)O
Standard InChI InChI=1S/C13H16N2O5.2ClH/c14-13(12(19)20)5-9(11(17)18)15(7-1 ...
Download InChI
Standard InChI Key LIMPMGWGIUKFMF-LLCUTAAJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL540015

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
280.3 280.1059 -5.6 4 124.09 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.12 10.38 2.49 -.94 1 20 0.43

Structural Alerts

There are 3 structural alerts for CHEMBL540015. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LIMPMGWGIUKFMF-LLCUTAAJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL540015



PubChem 10473247
PubChem: Thomson Pharma 15496777

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