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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL423579
CHEMBL423579
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H16N2

Additional synonyms for CHEMBL423579 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C2CCC1c3cnccc3CC2
Standard InChI InChI=1S/C12H16N2/c1-14-10-3-2-9-6-7-13-8-11(9)12(14)5-4-10/ ...
Download InChI
Standard InChI Key AKIHOESVDZLTDO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL423579

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
188.3 188.1313 2.16 0 16.13 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.28 .99 -.27 1 14 0.62

Structural Alerts

There are no structural alerts for CHEMBL423579

Compound Cross References

ChemSpider ChemSpider:AKIHOESVDZLTDO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL423579



BindingDB 50023329
PubChem 13996232

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