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Common name


dicrotophos

Formula


C8H16NO5P

CAS


141-66-2

IUPAC name


(1E)-3-(dimethylamino)-1-methyl-3-oxo-1-propen-1-yl dimethyl phosphate

SMILES


C/C(=C\C(=O)N(C)C)/OP(=O)(OC)OC

INCHI


InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+

Physicochemical Properties

Molecular weight:

237.19

Molar refractivity:

56.541

Num. bonds:

14

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

15

Num. nitrogen atom:

1

Num. oxygen atoms:

5

Num. sulphur atoms :

0

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

6

Num. H-bond donors:

1

Complexity of system:

14.07

Lipophilicity

ALogP:

0.03

MLogP:

1.57

XLogP:

-0.346

Water Solubility

CLogS:

-0.438

Geometric

PPSA-1:

345.406

PNSA-1:

212.956

RPCS:

0.506

RNCS:

3.371

THSA:

436.574

TPSA:

121.788

RHSA:

0.782

RPSA:

0.218

Electrostatic

RPCG:

0.287

RNCG:

0.18

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.429

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

74.88
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.504

QEI:

0.477

Gau:

4.544