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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1300692
CHEMBL1300692
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17NO2S

Additional synonyms for CHEMBL1300692 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCn1cc(SCC(=O)O)c2ccccc12
Standard InChI InChI=1S/C14H17NO2S/c1-2-3-8-15-9-13(18-10-14(16)17)11-6-4-5 ...
Download InChI
Standard InChI Key RXNKIWUNAVPYPG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1300692

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
263.4 263.098 3.62 6 42.23 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.73 - 3.83 .43 2 18 0.81

Structural Alerts

There are no structural alerts for CHEMBL1300692

Compound Cross References

ChemSpider ChemSpider:RXNKIWUNAVPYPG-UHFFFAOYSA-N
PubChem SID: 4254802

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1300692



MolPort MolPort-002-222-615
PubChem 2286728

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