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Common name


pyridaben

Formula


C19H25ClN2OS

CAS


96489-71-3

IUPAC name


4-chloro-2-(1,1-dimethylethyl)-5-[[[4-(1,1-dimethylethyl)phenyl]methyl]thio]-3(2H)-pyridazinone

SMILES


CC(C)(C)c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C

INCHI


InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3

Physicochemical Properties

Molecular weight:

364.933

Molar refractivity:

109.004

Num. bonds:

25

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

24

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

73.05

Lipophilicity

ALogP:

3.925

MLogP:

3

XLogP:

5.371

Water Solubility

CLogS:

-5.996

Geometric

PPSA-1:

518.38

PNSA-1:

256.822

RPCS:

0.738

RNCS:

3.439

THSA:

752.7

TPSA:

22.502

RHSA:

0.971

RPSA:

0.029

Electrostatic

RPCG:

0.186

RNCG:

0.185

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.2

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

8

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

7

topoDiameter:

13

TopoPSA:

54.73
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.461

QEI:

0.716

Gau:

5.648