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Common name


acetoprole

Formula


C13H10Cl2F3N3O2S

CAS


209861-58-5

IUPAC name


1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(methylsulfinyl)-1H-pyrazol-3-yl]ethanone

SMILES


CC(=O)c1c(c(N)n(c2c(cc(cc2Cl)C(F)(F)F)Cl)n1)S(=O)C

INCHI


InChI=1S/C13H10Cl2F3N3O2S/c1-5(22)9-11(24(2)23)12(19)21(20-9)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,19H2,1-2H3

Physicochemical Properties

Molecular weight:

400.204

Molar refractivity:

53.718

Num. bonds:

25

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

24

Num. nitrogen atom:

3

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

5

Num. H-bond acc:

5

Num. H-bond donors:

2

Complexity of system:

73.11

Lipophilicity

ALogP:

0.757

MLogP:

1.68

XLogP:

2.544

Water Solubility

CLogS:

-5.047

Geometric

PPSA-1:

390.203

PNSA-1:

374.837

RPCS:

6.473

RNCS:

1.495

THSA:

647.151

TPSA:

117.889

RHSA:

0.846

RPSA:

0.154

Electrostatic

RPCG:

0.185

RNCG:

0.144

Flexibility

Num. Rot. bonds:

4

Frac. of Rot. bonds:

0.16

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

11

Num. arom. rings:

0

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

99.57
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.111

QEI:

0.541

Gau:

4.927