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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3306264
CHEMBL3306264
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16N2O3S

Additional synonyms for CHEMBL3306264 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCc1cc2c(O)nc(nc2s1)C(=O)O
Standard InChI InChI=1S/C13H16N2O3S/c1-2-3-4-5-6-8-7-9-11(16)14-10(13(17)18 ...
Download InChI
Standard InChI Key IOJSOHHVNPYBOF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3306264

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
280.4 280.0882 3.22 6 83.31 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-.26 8.92 3.68 .17 2 19 0.79

Structural Alerts

There are 2 structural alerts for CHEMBL3306264. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IOJSOHHVNPYBOF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3306264



IBM Patent System AB8D8EA320AAFBA625353B494DECD3FA
PubChem 12516912
ZINC ZINC000039240752

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