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Common name


pyraclofos

Formula


C14H18ClN2O3PS

CAS


77458-01-6

IUPAC name


O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl phosphorothioate

SMILES


CCCSP(=O)(OCC)Oc1cnn(c1)c1ccc(cc1)Cl

INCHI


InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3

Physicochemical Properties

Molecular weight:

360.796

Molar refractivity:

52.779

Num. bonds:

23

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

22

Num. nitrogen atom:

2

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

1

Num. H-bond acc:

4

Num. H-bond donors:

1

Complexity of system:

67.08

Lipophilicity

ALogP:

0.924

MLogP:

2.12

XLogP:

3.494

Water Solubility

CLogS:

-4.186

Geometric

PPSA-1:

400.859

PNSA-1:

252.344

RPCS:

0.344

RNCS:

1.301

THSA:

570.598

TPSA:

82.605

RHSA:

0.874

RPSA:

0.126

Electrostatic

RPCG:

0.223

RNCG:

0.178

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.348

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

11

Num. arom. rings:

0

Num. rings:

2

Topological

topoRadius:

7

topoDiameter:

13

TopoPSA:

90.84
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.42

QEI:

0.778

Gau:

5.919