1-OCTYL-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70974062

Structure

InChI Key KTVSYQGGEIIOPJ-UHFFFAOYSA-N
Smiles O=C1N(CCCCCCCC)CC(C(=O)O)C1
InChI
InChI=1/C13H23NO3/c1-2-3-4-5-6-7-8-14-10-11(13(16)17)9-12(14)15/h11H,2-10H2,1H3,(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H23NO3
Molecular Weight 241.17
AlogP 2.28
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 57.61
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 58505-91-2
NORMAN SUSDAT
PubChem 94089
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