N-(2-METHYL-3-OXODECANOYL)-2-PYRROLIDINONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key WRNPMTBFBAAFJS-UHFFFAOYSA-N
Smiles CCCCCCCC(=O)C(C)C(=O)N1CCCC1=O
InChI
InChI=1S/C15H25NO3/c1-3-4-5-6-7-9-13(17)12(2)15(19)16-11-8-10-14(16)18/h12H,3-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H25NO3
Molecular Weight 267.36
AlogP 2.94
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 54.45
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 19.0

Cross References

Resources Reference
ChEMBL CHEMBL2269838
PubChem 10730556
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