(S)-1-((S)-2-((R)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)-N-METHYLPYRROLIDINE-2-CARBOXAMIDE

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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 PWFIMOOUBGVUJW-OUAUKWLOSA-N
Smiles CCCC[C@H]([C@@H](F)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)NC
InChI
InChI=1S/C14H24FN3O4/c1-3-4-6-9(11(15)13(20)17-22)14(21)18-8-5-7-10(18)12(19)16-2/h9-11,22H,3-8H2,1-2H3,(H,16,19)(H,17,20)/t9-,10+,11-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H24FN3O4
Molecular Weight 317.36
AlogP 0.59
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 98.74
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 22.0

Cross References

Resources Reference
ChEMBL CHEMBL2236912
PubChem 23520292
SureChEMBL SCHEMBL6860225
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