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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL73188
CHEMBL73188
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H12N2O4S

Additional synonyms for CHEMBL73188 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)N[C@@H](C(=O)O)C(C)(C)SN=O
Standard InChI InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1- ...
Download InChI
Standard InChI Key ZIIQCSMRQKCOCT-YFKPBYRVSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL73188

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
220.3 220.0518 0.48 5 121.12 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.06 - -.3 -4.01 0 14 0.51

Structural Alerts

There are 11 structural alerts for CHEMBL73188. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZIIQCSMRQKCOCT-YFKPBYRVSA-N
PubChem SID: 11111532 SID: 11113587 SID: 124880873
Wikipedia S-Nitroso-N-acetylpenicillamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL73188



BindingDB 50366635
ChEBI 77702
eMolecules 36754241
IBM Patent System 464E73E5FD0E93819E167323A97D8B9D
Nikkaji J366.380I
PubChem 6603945
PubChem: Thomson Pharma 15195938 15121411
SureChEMBL SCHEMBL2382771
ZINC ZINC000003874972

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