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Common name


phoxim

Formula


C12H15N2O3PS

CAS


14816-18-3

IUPAC name


4-ethoxy-7-phenyl-3,5-dioxa-6-aza-4-phosphaoct-6-ene-8-nitrile 4-sulfide

SMILES


CCOP(=S)(OCC)ON=C(C#N)c1ccccc1

INCHI


InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3

Physicochemical Properties

Molecular weight:

298.298

Molar refractivity:

81.518

Num. bonds:

19

Num. double bonds:

5

Num. triple bonds:

1

Num. heavy atoms:

19

Num. nitrogen atom:

2

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

19.07

Lipophilicity

ALogP:

2.643

MLogP:

2.01

XLogP:

3.629

Water Solubility

CLogS:

-2.837

Geometric

PPSA-1:

480.687

PNSA-1:

221.735

RPCS:

3.574

RNCS:

2.417

THSA:

605.977

TPSA:

96.445

RHSA:

0.863

RPSA:

0.137

Electrostatic

RPCG:

0.209

RNCG:

0.203

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.368

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:

1.972

QEI:

0.921

Gau:

6.716