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Common name


pyridaphenthion

Formula


C14H17N2O4PS

CAS


119-12-0

IUPAC name


O-(1,6-dihydro-6-oxo-1-phenyl-3-pyridazinyl) O,O-diethyl phosphorothioate

SMILES


CCOP(=S)(OCC)Oc1ccc(=O)n(c2ccccc2)n1

INCHI


InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3

Physicochemical Properties

Molecular weight:

340.335

Molar refractivity:

93.073

Num. bonds:

23

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

22

Num. nitrogen atom:

2

Num. oxygen atoms:

4

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

0

Complexity of system:

67.08

Lipophilicity

ALogP:

2.117

MLogP:

2.12

XLogP:

3.421

Water Solubility

CLogS:

-3.186

Geometric

PPSA-1:

506.165

PNSA-1:

216.983

RPCS:

2.025

RNCS:

2.359

THSA:

630.009

TPSA:

93.139

RHSA:

0.871

RPSA:

0.129

Electrostatic

RPCG:

0.171

RNCG:

0.176

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.304

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

8

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

103.95
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.346

QEI:

0.754

Gau:

5.659