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Common name


phosnichlor

Formula


C8H9ClNO5PS

CAS


5826-76-6

IUPAC name


O-(4-chloro-3-nitrophenyl) O,O-dimethyl phosphorothioate

SMILES


COP(=S)(OC)Oc1ccc(c(c1)N(=O)=O)Cl

INCHI


InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-6-3-4-7(9)8(5-6)10(11)12/h3-5H,1-2H3

Physicochemical Properties

Molecular weight:

297.653

Molar refractivity:

68.61

Num. bonds:

17

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

17

Num. nitrogen atom:

1

Num. oxygen atoms:

5

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

1

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

17.09

Lipophilicity

ALogP:

2.544

MLogP:

1.35

XLogP:

3.091

Water Solubility

CLogS:

-2.626

Geometric

PPSA-1:

255.283

PNSA-1:

250.137

RPCS:

0.196

RNCS:

5.043

THSA:

452.793

TPSA:

52.628

RHSA:

0.896

RPSA:

0.104

Electrostatic

RPCG:

0.222

RNCG:

0.233

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:

4

topoDiameter:

8

TopoPSA:

112.73
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.913

QEI:

0.88

Gau:

5.842