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Common name


EPN

Formula


C14H14NO4PS

CAS


2104-64-5

IUPAC name


O-ethyl O-(4-nitrophenyl) P-phenylphosphonothioate

SMILES


CCOP(=S)(c1ccccc1)Oc1ccc(cc1)N(=O)=O

INCHI


InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3

Physicochemical Properties

Molecular weight:

323.304

Molar refractivity:

91.19

Num. bonds:

22

Num. double bonds:

8

Num. triple bonds:

0

Num. heavy atoms:

21

Num. nitrogen atom:

1

Num. oxygen atoms:

4

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

64.07

Lipophilicity

ALogP:

2.94

MLogP:

2.23

XLogP:

3.826

Water Solubility

CLogS:

-3.883

Geometric

PPSA-1:

328.659

PNSA-1:

300.816

RPCS:

0.133

RNCS:

4.488

THSA:

593.563

TPSA:

35.912

RHSA:

0.943

RPSA:

0.057

Electrostatic

RPCG:

0.151

RNCG:

0.249

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.273

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

103.5
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.353

QEI:

0.767

Gau:

5.897