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Common name


isocarbophos

Formula


C11H16NO4PS

CAS


24353-61-5

IUPAC name


1-methylethyl 2-[[amino(methoxy)phosphinothioyl]oxy]benzoate

SMILES


CC(C)OC(=O)c1ccccc1OP(=S)(N)OC

INCHI


InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)

Physicochemical Properties

Molecular weight:

289.288

Molar refractivity:

76.397

Num. bonds:

18

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

18

Num. nitrogen atom:

1

Num. oxygen atoms:

4

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

1

Complexity of system:

18.07

Lipophilicity

ALogP:

1.081

MLogP:

1.9

XLogP:

3.213

Water Solubility

CLogS:

-2.028

Geometric

PPSA-1:

352.806

PNSA-1:

153.154

RPCS:

0.262

RNCS:

4.101

THSA:

423.847

TPSA:

82.112

RHSA:

0.838

RPSA:

0.162

Electrostatic

RPCG:

0.174

RNCG:

0.188

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.333

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

112.68
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.328

QEI:

0.788

Gau:

5.946