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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1049
CHEMBL1049
Compound Name DECARBOXYLATED DERIVATIVE
ChEMBL Synonyms Decarboxylated derivative
Max Phase 0
Trade Names
Molecular Formula C7H15N

Additional synonyms for CHEMBL1049 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCC1CCCCC1
Standard InChI InChI=1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2
Standard InChI Key AVKNGPAMCBSNSO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1049

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
113.2 113.1204 1.53 1 26.02 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.42 2.01 -.75 0 8 0.55

Structural Alerts

There are no structural alerts for CHEMBL1049

Compound Cross References

ChemSpider ChemSpider:AVKNGPAMCBSNSO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1049



ACToR 3218-02-8
BindingDB 50113829
Brenda 211388 42623
eMolecules 476511
EPA CompTox Dashboard DTXSID10185958
IBM Patent System 46C9FEF9A6C4677E7D138C2ADCE20A6A
Mcule MCULE-3156148976
MolPort MolPort-001-768-842
Nikkaji J48.566G
NMRShiftDB 20055880
PubChem 76688
PubChem: Thomson Pharma 15321211
SureChEMBL SCHEMBL9465
ZINC ZINC000000901180

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