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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL112922
CHEMBL112922
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H16ClNO3S

Additional synonyms for CHEMBL112922 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CN(C1CCCC1)C(=O)c2cc(Cl)ccc2S
Standard InChI InChI=1S/C14H16ClNO3S/c15-9-5-6-12(20)11(7-9)14(19)16(8-13(1 ...
Download InChI
Standard InChI Key LWDQWWDKLSPGNO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL112922

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
313.8 313.0539 3.1 4 57.61 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.69 - 3.35 -1.33 1 20 0.84

Structural Alerts

There are 5 structural alerts for CHEMBL112922. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LWDQWWDKLSPGNO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL112922



BindingDB 50020820
PubChem 44340686
ZINC ZINC000026989514

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