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Common name


leptophos

Formula


C13H10BrCl2O2PS

CAS


21609-90-5

IUPAC name


O-(4-bromo-2,5-dichlorophenyl) O-methyl P-phenylphosphonothioate

SMILES


COP(=S)(c1ccccc1)Oc1cc(c(cc1Cl)Br)Cl

INCHI


InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3

Physicochemical Properties

Molecular weight:

412.066

Molar refractivity:

100.645

Num. bonds:

21

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

0

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

3

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

61.07

Lipophilicity

ALogP:

3.666

MLogP:

2.12

XLogP:

5.093

Water Solubility

CLogS:

-5.939

Geometric

PPSA-1:

236.375

PNSA-1:

323.689

RPCS:

0.069

RNCS:

4.629

THSA:

537.053

TPSA:

23.011

RHSA:

0.959

RPSA:

0.041

Electrostatic

RPCG:

0.155

RNCG:

0.259

Flexibility

Num. Rot. bonds:

4

Frac. of Rot. bonds:

0.19

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

60.36
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.201

QEI:

0.604

Gau:

5.648