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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1956201
CHEMBL1956201
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H14N2O2

Additional synonyms for CHEMBL1956201 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(Oc1ccccc1C=O)C2=NCCN2
Standard InChI InChI=1S/C12H14N2O2/c1-9(12-13-6-7-14-12)16-11-5-3-2-4-10(11 ...
Download InChI
Standard InChI Key UQOROHPPKUMVNP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1956201

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
218.3 218.1055 1.27 4 50.69 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.88 1.72 -.16 1 16 0.77

Structural Alerts

There are 6 structural alerts for CHEMBL1956201. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UQOROHPPKUMVNP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1956201



BindingDB 50419883
PubChem 57402718

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