2-(4-(DIETHOXYPHOSPHOROTHIOYLOXY)PHENOXY)-N'-(2-OXOINDOLIN-3-YLIDENE)ACETOHYDRAZONIC(O,O-DIETHYL PHOSPHOROTHIOIC)ANHYDRIDE

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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 MCZJUVUDPODKAX-ROMGYVFFSA-N
Smiles CCOP(=S)(OCC)O\C(=N/N=C/1\C(=O)Nc2ccccc12)\COc3ccc(OP(=S)(OCC)OCC)cc3
InChI
InChI=1S/C24H31N3O8P2S2/c1-5-30-36(38,31-6-2)34-19-15-13-18(14-16-19)29-17-22(35-37(39,32-7-3)33-8-4)26-27-23-20-11-9-10-12-21(20)25-24(23)28/h9-16H,5-8,17H2,1-4H3,(H,25,27,28)/b26-22-

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H31N3O8P2S2
Molecular Weight 615.6
AlogP 4.69
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 16.0
Polar Surface Area 202.23
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2228710
PubChem 76325957
CONTENTS