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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1523958
CHEMBL1523958
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H13NO

Additional synonyms for CHEMBL1523958 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCC(=O)N
Standard InChI InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)
Standard InChI Key ALBYIUDWACNRRB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1523958

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
115.2 115.0997 1.05 4 43.09 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.18 1.18 0 8 0.55

Structural Alerts

There are 2 structural alerts for CHEMBL1523958. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ALBYIUDWACNRRB-UHFFFAOYSA-N
PubChem SID: 144204662 SID: 144208217 SID: 170466213 SID: 17389857 SID: 85148669

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1523958



ACToR 100358-60-9 628-02-4
Brenda 5775 126358 132721 97461 20174 13602
eMolecules 495439
EPA CompTox Dashboard DTXSID6020696
FDA SRS R0YX4OJ6TW
IBM Patent System 17FA657DF311A5A8CE67BAB7ADB4A3FA
Mcule MCULE-3215992514
Nikkaji J6.874H
NMRShiftDB 20200114
PubChem 12332
PubChem: Thomson Pharma 15119794
SureChEMBL SCHEMBL9392
ZINC ZINC000001586742

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