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Common name


amiton

Formula


C10H24NO3PS

CAS


78-53-5

IUPAC name


S-[2-(diethylamino)ethyl] O,O-diethyl phosphorothioate

SMILES


CCN(CC)CCSP(=O)(OCC)OCC

INCHI


InChI=1S/C10H24NO3PS/c1-5-11(6-2)9-10-16-15(12,13-7-3)14-8-4/h5-10H2,1-4H3

Physicochemical Properties

Molecular weight:

269.341

Molar refractivity:

66.838

Num. bonds:

15

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

1

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:

1

Complexity of system:

15.06

Lipophilicity

ALogP:

0.45

MLogP:

1.9

XLogP:

1.362

Water Solubility

CLogS:

-2.805

Geometric

PPSA-1:

321.235

PNSA-1:

204.96

RPCS:

0.112

RNCS:

0

THSA:

480.559

TPSA:

45.637

RHSA:

0.913

RPSA:

0.087

Electrostatic

RPCG:

0.255

RNCG:

0.243

Flexibility

Num. Rot. bonds:

10

Frac. of Rot. bonds:

0.667

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

75.08
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.619

QEI:

0.57

Gau:

5.784