(O,O-DIETHYL PHOSPHOROTHIOIC)-4-NITRO-N'-(2-OXOINDOLIN-3-YLIDENE)BENZOHYDRAZONIC ANHYDRIDE

/static/temp/default.svg Search structure
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 XYWVIHRFZGTSCB-QOCHGBHMSA-N
Smiles CCOP(=S)(OCC)O\C(=N/N=C/1\C(=O)Nc2ccccc12)\c3ccc(cc3)[N+](=O)[O-]
InChI
InChI=1S/C19H19N4O6PS/c1-3-27-30(31,28-4-2)29-19(13-9-11-14(12-10-13)23(25)26)22-21-17-15-7-5-6-8-16(15)20-18(17)24/h5-12H,3-4H2,1-2H3,(H,20,21,24)/b22-19-

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19N4O6PS
Molecular Weight 462.42
AlogP 3.58
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 169.23
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2228698
PubChem 76315050
CONTENTS