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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL164540
CHEMBL164540
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H16N2O4

Additional synonyms for CHEMBL164540 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(c1ccc2ccccc2c1)c3ncc[nH]3.OC(=O)C(=O)O
Standard InChI InChI=1S/C15H14N2.C2H2O4/c1-11(15-16-8-9-17-15)13-7-6-12-4-2 ...
Download InChI
Standard InChI Key WIIQOEIMRUQJGR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL164540

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
222.3 222.1157 3.71 2 28.68 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.85 7.43 2.71 2.21 3 17 0.7

Structural Alerts

There are no structural alerts for CHEMBL164540

Compound Cross References

ChemSpider ChemSpider:WIIQOEIMRUQJGR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL164540



PubChem 44377985

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