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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13058
CHEMBL13058
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H17NO3S

Additional synonyms for CHEMBL13058 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)NC(Cc1ccccc1)\C=C\S(=O)(=O)C
Standard InChI InChI=1S/C13H17NO3S/c1-11(15)14-13(8-9-18(2,16)17)10-12-6-4- ...
Download InChI
Standard InChI Key VQSMZXJOUDXGKP-CMDGGOBGSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13058

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
267.4 267.0929 1.29 5 63.24 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .43 .43 1 18 0.87

Structural Alerts

There are 4 structural alerts for CHEMBL13058. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VQSMZXJOUDXGKP-CMDGGOBGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13058



BindingDB 50026020
PubChem 44268396

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