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Common name


rafoxanide

Formula


C19H11Cl2I2NO3

CAS


22662-39-1

IUPAC name


N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodobenzamide

SMILES


c1cc(ccc1Cl)Oc1ccc(cc1Cl)NC(=O)c1cc(cc(c1O)I)I

INCHI


InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)

Physicochemical Properties

Molecular weight:

626.01

Molar refractivity:

134.368

Num. bonds:

29

Num. double bonds:

10

Num. triple bonds:

0

Num. heavy atoms:

27

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

4

Num. H-bond acc:

2

Num. H-bond donors:

2

Complexity of system:

139.08

Lipophilicity

ALogP:

2.625

MLogP:

2.67

XLogP:

5.297

Water Solubility

CLogS:

-7.547

Geometric

PPSA-1:

219.334

PNSA-1:

448.119

RPCS:

0.276

RNCS:

2.972

THSA:

555.674

TPSA:

96.068

RHSA:

0.833

RPSA:

0.167

Electrostatic

RPCG:

0.133

RNCG:

0.201

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.172

Photostability

Num. arom. bonds:

21

Num. arom. atoms:

18

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

8

topoDiameter:

15

TopoPSA:

62.32
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.92

QEI:

0.315

Gau:

5.493