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Common name


novaluron

Formula


C17H9ClF8N2O4

CAS


116714-46-6

IUPAC name


N-[[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]amino]carbonyl]-2,6-difluorobenzamide

SMILES


c1cc(c(c(c1)F)C(=O)NC(=O)Nc1ccc(c(c1)Cl)OC(C(F)OC(F)(F)F)(F)F)F

INCHI


InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)

Physicochemical Properties

Molecular weight:

492.705

Molar refractivity:

89.389

Num. bonds:

33

Num. double bonds:

10

Num. triple bonds:

0

Num. heavy atoms:

32

Num. nitrogen atom:

2

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

9

Num. H-bond acc:

4

Num. H-bond donors:

2

Complexity of system:

97.15

Lipophilicity

ALogP:

4.642

MLogP:

1.68

XLogP:

4.514

Water Solubility

CLogS:

-5.35

Geometric

PPSA-1:

246.787

PNSA-1:

532.097

RPCS:

0.324

RNCS:

0.555

THSA:

586.845

TPSA:

192.039

RHSA:

0.753

RPSA:

0.247

Electrostatic

RPCG:

0.158

RNCG:

0.093

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.242

Photostability

Num. arom. bonds:

14

Num. arom. atoms:

14

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

9

topoDiameter:

17

TopoPSA:

52.6
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.807

QEI:

0.318

Gau:

4.543