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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL301901
CHEMBL301901
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H13BrN2

Additional synonyms for CHEMBL301901 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1ccc(cn1)C2CC3CCC2N3
Standard InChI InChI=1S/C11H13BrN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8 ...
Download InChI
Standard InChI Key GHTXQOXSFHBVIU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL301901

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
253.1 252.0262 1.95 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
- 10.05 2.17 -.3 1 14 0.77

Structural Alerts

There are 6 structural alerts for CHEMBL301901. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GHTXQOXSFHBVIU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL301901



BindingDB 50100715
IBM Patent System BFB9219F38DE87E7BDA9891466308DA6
PubChem 22468064
SureChEMBL SCHEMBL7673403

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