ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3186828
CHEMBL3186828
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H23NO

Additional synonyms for CHEMBL3186828 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCN1CCCC1=O
Standard InChI InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11 ...
Download InChI
Standard InChI Key WPPOGHDFAVQKLN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3186828

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
197.3 197.178 2.97 7 20.31 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.93 2.93 0 14 0.57

Structural Alerts

There are 6 structural alerts for CHEMBL3186828. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WPPOGHDFAVQKLN-UHFFFAOYSA-N
PubChem SID: 144211867

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3186828



ACToR 2687-94-7
ChemicalBook CB0388315
eMolecules 498267
EPA CompTox Dashboard DTXSID4036435
IBM Patent System 52A231D32EE6DF594901531458C7D9BF
MolPort MolPort-002-317-276
Nikkaji J498.788H
NMRShiftDB 20208788
PubChem 3033871
PubChem: Thomson Pharma 14773043
SureChEMBL SCHEMBL37427
ZINC ZINC000002545315

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