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Common name


phoxim-methyl

Formula


C10H11N2O3PS

CAS


14816-16-1

IUPAC name


3-methoxy-6-phenyl-2,4-dioxa-5-aza-3-phosphahept-5-ene-7-nitrile 3-sulfide

SMILES


COP(=S)(OC)ON=C(C#N)c1ccccc1

INCHI


InChI=1S/C10H11N2O3PS/c1-13-16(17,14-2)15-12-10(8-11)9-6-4-3-5-7-9/h3-7H,1-2H3

Physicochemical Properties

Molecular weight:

270.245

Molar refractivity:

72.93

Num. bonds:

17

Num. double bonds:

5

Num. triple bonds:

1

Num. heavy atoms:

17

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:

17.07

Lipophilicity

ALogP:

2.142

MLogP:

1.79

XLogP:

2.783

Water Solubility

CLogS:

-2.038

Geometric

PPSA-1:

456.891

PNSA-1:

191.93

RPCS:

5.013

RNCS:

6.64

THSA:

521.29

TPSA:

127.53

RHSA:

0.803

RPSA:

0.197

Electrostatic

RPCG:

0.219

RNCG:

0.215

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.294

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

105.74
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.83

QEI:

0.893

Gau:

6.689