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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2356614
CHEMBL2356614
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H10N2O

Additional synonyms for CHEMBL2356614 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=Nc1ccccc1)c2ccccc2
Standard InChI InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-1 ...
Download InChI
Standard InChI Key GAUZCKBSTZFWCT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL2356614

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
198.2 198.0793 3.61 2 38.43 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.09 - 2 15 0.41

Structural Alerts

There are 10 structural alerts for CHEMBL2356614. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GAUZCKBSTZFWCT-UHFFFAOYSA-N
PubChem SID: 144204659 SID: 144208365

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2356614



ChEBI 51865
EPA CompTox Dashboard DTXSID0024555
IBM Patent System 168D3809804C6BFDCBF163ACE3E90622
PubChem 10316
SureChEMBL SCHEMBL43856
ZINC ZINC000100501879

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