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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3319289
CHEMBL3319289
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H14ClNO3

Additional synonyms for CHEMBL3319289 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)CC(C(=O)Cc1ccccc1)c2ccc(Cl)cc2
Standard InChI InChI=1S/C16H14ClNO3/c17-14-8-6-13(7-9-14)15(11-18(20)21)16( ...
Download InChI
Standard InChI Key JDULBRWRQIRSJU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3319289

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
303.7 303.0662 3.51 6 60.21 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.07 - 4.12 3.62 2 21 0.61

Structural Alerts

There are 8 structural alerts for CHEMBL3319289. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JDULBRWRQIRSJU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3319289



PubChem 118709480

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