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Common name


alpha-cypermethrin

Formula


C22H19Cl2NO3

CAS


67375-30-8

IUPAC name


(R)-cyano(3-phenoxyphenyl)methyl (1S,3S)-rel-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate

SMILES


CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(c1)Oc1ccccc1.CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(c1)Oc1ccccc1

INCHI


InChI=1S/2C22H19Cl2NO3/c2*1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h2*3-12,17-18,20H,1-2H3/t2*17-,18+,20-/m10/s1

Physicochemical Properties

Molecular weight:

416.297

Molar refractivity:

118.437

Num. bonds:

30

Num. double bonds:

8

Num. triple bonds:

1

Num. heavy atoms:

28

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

144.06

Lipophilicity

ALogP:

3.437

MLogP:

3.22

XLogP:

3.892

Water Solubility

CLogS:

-5.478

Geometric

PPSA-1:

426.875

PNSA-1:

394.604

RPCS:

0.523

RNCS:

2.487

THSA:

725.09

TPSA:

96.388

RHSA:

0.883

RPSA:

0.117

Electrostatic

RPCG:

0.139

RNCG:

0.161

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.233

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

8

topoDiameter:

15

TopoPSA:

59.32
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.438

QEI:

0.694

Gau:

5.995