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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2172252
CHEMBL2172252
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H11NO3

Additional synonyms for CHEMBL2172252 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cc(nc2ccccc12)c3cccc(O)c3
Standard InChI InChI=1S/C16H11NO3/c18-11-5-3-4-10(8-11)15-9-13(16(19)20)12- ...
Download InChI
Standard InChI Key VECNLFVATDBRIW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2172252

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
265.3 265.0739 3.31 2 70.42 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.97 5.13 3.56 .41 3 20 0.75

Structural Alerts

There are no structural alerts for CHEMBL2172252

Compound Cross References

ChemSpider ChemSpider:VECNLFVATDBRIW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2172252



BindingDB 50396732
eMolecules 631560
Mcule MCULE-5394551811
MolPort MolPort-001-488-323
PubChem 673729
SureChEMBL SCHEMBL4614391
ZINC ZINC000000035885

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