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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1650631
CHEMBL1650631
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H9NO2

Additional synonyms for CHEMBL1650631 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccccc1c2oc3ccccc3n2
Standard InChI InChI=1S/C13H9NO2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10 ...
Download InChI
Standard InChI Key GHGZVWOTJDLREY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1650631

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
211.2 211.0633 3.04 1 46.26 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.74 1.39 2.72 2.65 3 16 0.67

Structural Alerts

There are no structural alerts for CHEMBL1650631

Compound Cross References

ChemSpider ChemSpider:GHGZVWOTJDLREY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1650631



ACToR 835-64-3
eMolecules 539211
EPA CompTox Dashboard DTXSID4061200
IBM Patent System 418A57C145FC3AD206F625581E62D343
Mcule MCULE-3232701922
MolPort MolPort-001-790-956
Nikkaji J50.087I
NMRShiftDB 20044515
PubChem: Thomson Pharma 15121189
SureChEMBL SCHEMBL56592
ZINC ZINC000000404432

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