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Common name


phosglycin

Formula


C14H31N2O3PS

CAS


105084-66-0

IUPAC name


O,O-diethyl N-[2-(dipropylamino)-2-oxoethyl]-N-ethylphosphoramidothioate

SMILES


CCCN(CCC)C(=O)CN(CC)P(=S)(OCC)OCC

INCHI


InChI=1S/C14H31N2O3PS/c1-6-11-15(12-7-2)14(17)13-16(8-3)20(21,18-9-4)19-10-5/h6-13H2,1-5H3

Physicochemical Properties

Molecular weight:

338.446

Molar refractivity:

89.169

Num. bonds:

20

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

21

Num. nitrogen atom:

2

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

0

Complexity of system:

20.07

Lipophilicity

ALogP:

0.028

MLogP:

2.23

XLogP:

3.449

Water Solubility

CLogS:

-3.347

Geometric

PPSA-1:

578.488

PNSA-1:

201.348

RPCS:

0.03

RNCS:

1.223

THSA:

732.461

TPSA:

47.375

RHSA:

0.939

RPSA:

0.061

Electrostatic

RPCG:

0.135

RNCG:

0.183

Flexibility

Num. Rot. bonds:

13

Frac. of Rot. bonds:

0.65

Photostability

Num. arom. bonds:

1

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

80.67
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.315

QEI:

0.506

Gau:

4.814