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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3305909
CHEMBL3305909
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H16N3O3+

Additional synonyms for CHEMBL3305909 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)Nc1ccc(OC(=O)Cn2cc[n+](C)c2)cc1
Standard InChI InChI=1S/C14H15N3O3/c1-11(18)15-12-3-5-13(6-4-12)20-14(19)9- ...
Download InChI
Standard InChI Key QFNLUMVMPIRWKD-UHFFFAOYSA-O

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3305909

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
274.3 274.1186 0.88 4 64.21 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -2.67 -2.67 2 20 0.51

Structural Alerts

There are 5 structural alerts for CHEMBL3305909. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QFNLUMVMPIRWKD-UHFFFAOYSA-O

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3305909



IBM Patent System F2E2D16B45E1894A722B75FEDDD45944 38FD0F5C8BB369234DD1EB0EFA8DF161
PubChem 86662338
SureChEMBL SCHEMBL667878
ZINC ZINC000114347375

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