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Common name


cycloprothrin

Formula


C26H21Cl2NO4

CAS


63935-38-6

IUPAC name


cyano(3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropanecarboxylate

SMILES


CCOc1ccc(cc1)C1(CC1(Cl)Cl)C(=O)OC(C#N)c1cccc(c1)Oc1ccccc1

INCHI


InChI=1S/C26H21Cl2NO4/c1-2-31-20-13-11-19(12-14-20)25(17-26(25,27)28)24(30)33-23(16-29)18-7-6-10-22(15-18)32-21-8-4-3-5-9-21/h3-15,23H,2,17H2,1H3

Physicochemical Properties

Molecular weight:

482.355

Molar refractivity:

139.443

Num. bonds:

36

Num. double bonds:

10

Num. triple bonds:

1

Num. heavy atoms:

33

Num. nitrogen atom:

1

Num. oxygen atoms:

4

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:

240.07

Lipophilicity

ALogP:

3.09

MLogP:

3.55

XLogP:

3.516

Water Solubility

CLogS:

-7.441

Geometric

PPSA-1:

459.542

PNSA-1:

355.949

RPCS:

0.131

RNCS:

2.006

THSA:

706.175

TPSA:

109.317

RHSA:

0.866

RPSA:

0.134

Electrostatic

RPCG:

0.116

RNCG:

0.144

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.25

Photostability

Num. arom. bonds:

18

Num. arom. atoms:

18

Num. arom. rings:

3

Num. rings:

4

Topological

topoRadius:

9

topoDiameter:

18

TopoPSA:

68.55
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.061

QEI:

0.386

Gau:

4.647