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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2332561
CHEMBL2332561
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H12ClNO3

Additional synonyms for CHEMBL2332561 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCCC(=O)n1ccc2cc(Cl)ccc12
Standard InChI InChI=1S/C13H12ClNO3/c14-10-4-5-11-9(8-10)6-7-15(11)12(16)2- ...
Download InChI
Standard InChI Key NXNLILGWWQNCLQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2332561

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
265.7 265.0506 3.19 4 59.3 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
4.58 - 2.7 -.07 2 18 0.92

Structural Alerts

There are 1 structural alerts for CHEMBL2332561. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NXNLILGWWQNCLQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2332561



BindingDB 50431179
PubChem 71717596
ZINC ZINC000095587355

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