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Common name


indoxacarb

Formula


C22H17ClF3N3O7

CAS


173584-44-6

IUPAC name


methyl (4aS)-7-chloro-2,5-dihydro-2-[[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl]indeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylate

SMILES


COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c1ccc(cc1)OC(F)(F)F)C(=O)OC)Cl

INCHI


InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1

Physicochemical Properties

Molecular weight:

527.834

Molar refractivity:

67.477

Num. bonds:

39

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

36

Num. nitrogen atom:

3

Num. oxygen atoms:

7

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

4

Num. H-bond acc:

6

Num. H-bond donors:

0

Complexity of system:

261.14

Lipophilicity

ALogP:

2.524

MLogP:

2.34

XLogP:

5.295

Water Solubility

CLogS:

-4.526

Geometric

PPSA-1:

468.555

PNSA-1:

391.847

RPCS:

3.711

RNCS:

1.701

THSA:

705.654

TPSA:

154.749

RHSA:

0.82

RPSA:

0.18

Electrostatic

RPCG:

0.17

RNCG:

0.111

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.231

Photostability

Num. arom. bonds:

16

Num. arom. atoms:

16

Num. arom. rings:

2

Num. rings:

4

Topological

topoRadius:

8

topoDiameter:

16

TopoPSA:

104.9
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.085

QEI:

0.317

Gau:

2.767