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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL325758
CHEMBL325758
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H11NO3S

Additional synonyms for CHEMBL325758 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
Standard InChI InChI=1S/C8H11NO3S/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8/h5-6H, ...
Download InChI
Standard InChI Key RBKMMJSQKNKNEV-RITPCOANSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL325758

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
201.3 201.046 0.52 1 57.61 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.44 - 3.22 -.5 0 13 0.63

Structural Alerts

There are 3 structural alerts for CHEMBL325758. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RBKMMJSQKNKNEV-RITPCOANSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL325758



ACToR 87-53-6
ChEBI 37806
EPA CompTox Dashboard DTXSID90236038
FDA SRS PIS09H0QIX
IBM Patent System 1FA0B7795D56F543D38A66671C55B3F9
Nikkaji J192.646B
PubChem 6891
PubChem: Thomson Pharma 14822277
SureChEMBL SCHEMBL462651
ZINC ZINC000003875606

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