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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL439938
CHEMBL439938
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H12N2O4S

Additional synonyms for CHEMBL439938 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1ccc2[nH]c3c(Cc4c(cccc34)C(=O)O)c2c1
Standard InChI InChI=1S/C16H12N2O4S/c17-23(21,22)8-4-5-14-12(6-8)13-7-11-9( ...
Download InChI
Standard InChI Key IOTMGRFPHYQTAO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL439938

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
328.3 328.0518 2.41 2 121.63 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.04 - 1.95 -.98 3 23 0.67

Structural Alerts

There are no structural alerts for CHEMBL439938

Compound Cross References

ChemSpider ChemSpider:IOTMGRFPHYQTAO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL439938



Nikkaji J1.571.993A
PubChem 22462809
SureChEMBL SCHEMBL7503733
ZINC ZINC000026176558

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