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Common name


proparthrin

Formula


C19H24O3

CAS


27223-49-0

IUPAC name


[2-methyl-5-(2-propyn-1-yl)-3-furanyl]methyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate

SMILES


C#CCc1cc(COC(=O)C2C(C=C(C)C)C2(C)C)c(C)o1

INCHI


InChI=1S/C19H24O3/c1-7-8-15-10-14(13(4)22-15)11-21-18(20)17-16(9-12(2)3)19(17,5)6/h1,9-10,16-17H,8,11H2,2-6H3

Physicochemical Properties

Molecular weight:

300.392

Molar refractivity:

90.076

Num. bonds:

23

Num. double bonds:

4

Num. triple bonds:

1

Num. heavy atoms:

22

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

67.03

Lipophilicity

ALogP:

3.333

MLogP:

3.22

XLogP:

3.765

Water Solubility

CLogS:

-4.414

Geometric

PPSA-1:

490.539

PNSA-1:

189.852

RPCS:

0.26

RNCS:

3.752

THSA:

630.894

TPSA:

49.496

RHSA:

0.927

RPSA:

0.073

Electrostatic

RPCG:

0.173

RNCG:

0.206

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.261

Photostability

Num. arom. bonds:

5

Num. arom. atoms:

5

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

7

topoDiameter:

13

TopoPSA:

39.44
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.856

QEI:

0.864

Gau:

6.873