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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL181840
CHEMBL181840
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H19IN2O

Additional synonyms for CHEMBL181840 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [I-].C[N+]1(C)CC2CC(C1)C3=CC=CC(=O)N3C2
Standard InChI InChI=1S/C13H19N2O.HI/c1-15(2)8-10-6-11(9-15)12-4-3-5-13(16) ...
Download InChI
Standard InChI Key VLKBCUWKDBHUFH-UHFFFAOYSA-M

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL181840

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
219.3 219.1492 1.04 0 22 NEUTRAL


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
- - -3.39 -3.39 1 16 0.6

Structural Alerts

There are 3 structural alerts for CHEMBL181840. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VLKBCUWKDBHUFH-UHFFFAOYSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL181840



ACToR 5853-05-4
PubChem 22124
PubChem: Thomson Pharma 16793146

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