2-TERT-BUTYL-4-CHLORO-5-((5-(4-NITROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE

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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 IAFDBENTUFCXMO-UHFFFAOYSA-N
Smiles CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3ccc(cc3)[N+](=O)[O-]
InChI
InChI=1S/C17H16ClN5O5/c1-17(2,3)22-16(24)14(18)12(8-19-22)27-9-13-20-21-15(28-13)10-4-6-11(7-5-10)23(25)26/h4-8H,9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16ClN5O5
Molecular Weight 405.79
AlogP 1.86
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 126.63
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2252560
PubChem 11101558
CONTENTS