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Common name


dinex

Formula


C12H14N2O5

CAS


131-89-5

IUPAC name


2-cyclohexyl-4,6-dinitrophenol

SMILES


C1CCC(CC1)C2=CC(=CC(=C2O)[N+](=O)[O-])[N+](=O)[O-]

INCHI


InChI=1S/C12H14N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h6-8,15H,1-5H2

Physicochemical Properties

Molecular weight:

266.25

Molar refractivity:

58.218

Num. bonds:

20

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

2

Num. oxygen atoms:

5

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

0

Num. H-bond donors:

1

Complexity of system:

58.07

Lipophilicity

ALogP:

0.412

MLogP:

2.01

XLogP:

4.543

Water Solubility

CLogS:

-2.677

Geometric

PPSA-1:

234.657

PNSA-1:

264.077

RPCS:

1.292

RNCS:

7.012

THSA:

469.021

TPSA:

34.441

RHSA:

0.94

RPSA:

0.06

Electrostatic

RPCG:

0.187

RNCG:

0.307

Flexibility

Num. Rot. bonds:

3

Frac. of Rot. bonds:

0.15

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

106.51
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.003

QEI:

0.568

Gau:

4.044