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Common name


chlorantraniliprole

Formula


C18H14BrCl2N5O2

CAS


500008-45-7

IUPAC name


3-bromo-N-[4-chloro-2-methyl-6-[(methylamino)carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide

SMILES


Cc1cc(cc(c1NC(=O)c1cc(Br)nn1c1c(cccn1)Cl)/C(=N/C)/O)Cl

INCHI


InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28)

Physicochemical Properties

Molecular weight:

483.146

Molar refractivity:

114.969

Num. bonds:

30

Num. double bonds:

10

Num. triple bonds:

0

Num. heavy atoms:

28

Num. nitrogen atom:

5

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

6

Num. H-bond donors:

3

Complexity of system:

144.1

Lipophilicity

ALogP:

2.22

MLogP:

2.34

XLogP:

3.551

Water Solubility

CLogS:

-5.899

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.167

Photostability

Num. arom. bonds:

15

Num. arom. atoms:

14

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

82.75
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.632

QEI:

0.204

Gau:

4.512