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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL83900
CHEMBL83900
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H14Cl2O4S

Additional synonyms for CHEMBL83900 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(SC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
Standard InChI InChI=1S/C13H14Cl2O4S/c1-3-9(20-2)13(18)7-4-5-8(12(15)11(7)1 ...
Download InChI
Standard InChI Key NEVMXGDLGIPGER-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL83900

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
337.2 335.999 3.78 7 63.6 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.79 - 2.85 -.84 1 20 0.77

Structural Alerts

There are 1 structural alerts for CHEMBL83900. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NEVMXGDLGIPGER-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL83900



Nikkaji J253.166F
PubChem 44461587

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