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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL120196
CHEMBL120196
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H14O5

Additional synonyms for CHEMBL120196 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@@H]1OC(=O)C[C@H]1OC(=O)c2cccc3ccccc23
Standard InChI InChI=1S/C16H14O5/c17-9-14-13(8-15(18)20-14)21-16(19)12-7-3- ...
Download InChI
Standard InChI Key NDWIPACUSBPXSZ-KGLIPLIRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL120196

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
286.3 286.0841 1.67 3 72.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.44 1.44 2 21 0.87

Structural Alerts

There are 1 structural alerts for CHEMBL120196. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NDWIPACUSBPXSZ-KGLIPLIRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL120196



PubChem 44345976
ZINC ZINC000027182153

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