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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL54586
CHEMBL54586
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H13IN2

Additional synonyms for CHEMBL54586 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Ic1ccc(cn1)C2CC3CCC2N3
Standard InChI InChI=1S/C11H13IN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/ ...
Download InChI
Standard InChI Key HFZMLKBIAFLYRM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL54586

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
300.1 300.0123 2.07 1 24.92 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.07 2.37 -.12 1 14 0.63

Structural Alerts

There are 7 structural alerts for CHEMBL54586. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HFZMLKBIAFLYRM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL54586



BindingDB 50100712
PubChem 15265902
SureChEMBL SCHEMBL13596309

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