S-SEC-BUTYL O-ETHYL 2-OXOPYRROLIDIN-1-YLPHOSPHONOTHIOATE

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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 AJMNOVQYWRDTKI-UHFFFAOYSA-N
Smiles CCOP(=O)(SC(C)CC)N1CCCC1=O
InChI
InChI=1S/C10H20NO3PS/c1-4-9(3)16-15(13,14-5-2)11-8-6-7-10(11)12/h9H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20NO3PS
Molecular Weight 265.31
AlogP 1.78
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 81.72
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 16.0

Cross References

Resources Reference
ChEMBL CHEMBL2286116
PubChem 13884019
SureChEMBL SCHEMBL10716306
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