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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1980768
CHEMBL1980768
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H9NO4S

Additional synonyms for CHEMBL1980768 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1oc2Sc3ccccc3NC(=O)c2c1
Standard InChI InChI=1S/C13H9NO4S/c1-17-12(16)9-6-7-11(15)14-8-4-2-3-5-10(8 ...
Download InChI
Standard InChI Key VHQVBVAKNHBELC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1980768

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
275.3 275.0252 2.78 1 68.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.13 - 1.98 1.98 2 19 0.81

Structural Alerts

There are 1 structural alerts for CHEMBL1980768. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VHQVBVAKNHBELC-UHFFFAOYSA-N
PubChem SID: 522176

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1980768



Nikkaji J699.820H
PubChem 390887
PubChem: Thomson Pharma 15591998
ZINC ZINC000001651436

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