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Common name


chlorphoxim

Formula


C12H14ClN2O3PS

CAS


14816-20-7

IUPAC name


7-(2-chlorophenyl)-4-ethoxy-3,5-dioxa-6-aza-4-phosphaoct-6-ene-8-nitrile 4-sulfide

SMILES


CCOP(=S)(OCC)ON=C(C#N)c1ccccc1Cl

INCHI


InChI=1S/C12H14ClN2O3PS/c1-3-16-19(20,17-4-2)18-15-12(9-14)10-7-5-6-8-11(10)13/h5-8H,3-4H2,1-2H3

Physicochemical Properties

Molecular weight:

332.743

Molar refractivity:

86.234

Num. bonds:

20

Num. double bonds:

5

Num. triple bonds:

1

Num. heavy atoms:

20

Num. nitrogen atom:

2

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

20.08

Lipophilicity

ALogP:

3.011

MLogP:

1.9

XLogP:

3.784

Water Solubility

CLogS:

-3.586

Geometric

PPSA-1:

453.346

PNSA-1:

245.006

RPCS:

3.061

RNCS:

2.274

THSA:

604.232

TPSA:

94.12

RHSA:

0.865

RPSA:

0.135

Electrostatic

RPCG:

0.202

RNCG:

0.196

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.35

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

105.74
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.837

QEI:

0.91

Gau:

6.602