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Common name


dinosam

Formula


C11H14N2O5

CAS


4097-36-3

IUPAC name


2-(1-methylbutyl)-4,6-dinitrophenol

SMILES


CCCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]

INCHI


InChI=1S/C11H14N2O5/c1-3-4-7(2)9-5-8(12(15)16)6-10(11(9)14)13(17)18/h5-7,14H,3-4H2,1-2H3

Physicochemical Properties

Molecular weight:

254.239

Molar refractivity:

59.574

Num. bonds:

18

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

18

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:

18.07

Lipophilicity

ALogP:

1.224

MLogP:

1.9

XLogP:

4.314

Water Solubility

CLogS:

-2.876

Geometric

PPSA-1:

271.581

PNSA-1:

270.655

RPCS:

2.321

RNCS:

7.788

THSA:

505.207

TPSA:

37.029

RHSA:

0.932

RPSA:

0.068

Electrostatic

RPCG:

0.191

RNCG:

0.313

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.278

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

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:

2.165

QEI:

0.667

Gau:

4.872