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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310584
CHEMBL3310584
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H12ClN5O3S

Additional synonyms for CHEMBL3310584 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1cc(cc1C(=O)NNC(=S)Nc2ccc(Cl)cc2)[N+](=O)[O-]
Standard InChI InChI=1S/C13H12ClN5O3S/c1-18-7-10(19(21)22)6-11(18)12(20)16- ...
Download InChI
Standard InChI Key JBEJHDRCSOHWMN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310584

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
353.8 353.0349 2.22 3 101.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.75 .1 3.27 3.19 2 23 0.44

Structural Alerts

There are 14 structural alerts for CHEMBL3310584. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JBEJHDRCSOHWMN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310584



PubChem 118706626
ZINC ZINC000017516802

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