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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1969871
CHEMBL1969871
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H13NO4

Additional synonyms for CHEMBL1969871 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1OC(N/C/1=C\c2ccc3OCOc3c2)c4ccccc4
Standard InChI InChI=1S/C17H13NO4/c19-17-13(18-16(22-17)12-4-2-1-3-5-12)8-1 ...
Download InChI
Standard InChI Key WWNBTZIIKMYAOS-JYRVWZFOSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1969871

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
295.3 295.0845 2.6 2 56.79 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
- - 1.01 1.01 2 22 0.68

Structural Alerts

There are 4 structural alerts for CHEMBL1969871. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WWNBTZIIKMYAOS-JYRVWZFOSA-N
PubChem SID: 507807

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1969871



PubChem 5467675
SureChEMBL SCHEMBL10900773

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