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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1970023
CHEMBL1970023
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15NO3

Additional synonyms for CHEMBL1970023 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1OC)C(=O)\C=C\c2cccnc2
Standard InChI InChI=1S/C16H15NO3/c1-19-15-8-6-13(10-16(15)20-2)14(18)7-5-1 ...
Download InChI
Standard InChI Key QHOMUNQVGOCTOP-FNORWQNLSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1970023

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
269.3 269.1052 2.99 5 48.42 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.85 2.04 2.04 2 20 0.62

Structural Alerts

There are 6 structural alerts for CHEMBL1970023. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QHOMUNQVGOCTOP-FNORWQNLSA-N
PubChem SID: 511289

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1970023



PubChem 5468167
SureChEMBL SCHEMBL7169374
ZINC ZINC000005550237

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