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Common name


bromethrin

Formula


C20H20Br2O3

CAS


42789-03-7

IUPAC name


[5-(phenylmethyl)-3-furanyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate

SMILES


CC1(C)C(C=C(Br)Br)C1C(=O)OCc1cc(Cc2ccccc2)oc1

INCHI


InChI=1S/C20H20Br2O3/c1-20(2)16(10-17(21)22)18(20)19(23)25-12-14-9-15(24-11-14)8-13-6-4-3-5-7-13/h3-7,9-11,16,18H,8,12H2,1-2H3

Physicochemical Properties

Molecular weight:

468.179

Molar refractivity:

64.233

Num. bonds:

27

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

25

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

129.05

Lipophilicity

ALogP:

2.393

MLogP:

3.11

XLogP:

7.55

Water Solubility

CLogS:

-6.35

Geometric

PPSA-1:

413.229

PNSA-1:

288.139

RPCS:

0.614

RNCS:

4.562

THSA:

650.896

TPSA:

50.472

RHSA:

0.928

RPSA:

0.072

Electrostatic

RPCG:

0.181

RNCG:

0.248

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.259

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

8

topoDiameter:

15

TopoPSA:

39.44
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.272

QEI:

0.568

Gau:

5.945