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Common name


imidacloprid

Formula


C9H10ClN5O2

CAS


138261-41-3

IUPAC name


(2E)-1-[(6-chloro-3-pyridinyl)methyl]-N-nitro-2-imidazolidinimine

SMILES


c1cc(Cl)ncc1CN1CCN/C/1=N\N(=O)=O

INCHI


InChI=1/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)/f/h11H/b13-9+

Physicochemical Properties

Molecular weight:

255.661

Molar refractivity:

59.99

Num. bonds:

18

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

17

Num. nitrogen atom:

5

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

4

Num. H-bond donors:

2

Complexity of system:

52.08

Lipophilicity

ALogP:

0.079

MLogP:

1.57

XLogP:

1.304

Water Solubility

CLogS:

-2.707

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds:

4

Frac. of Rot. bonds:

0.222

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

83.66
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.187

QEI:

0.506

Gau:

5.066