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Common name


quinalphos

Formula


C12H15N2O3PS

CAS


13593-03-8

IUPAC name


O,O-diethyl O-2-quinoxalinyl phosphorothioate

SMILES


CCOP(=S)(OCC)Oc1cnc2ccccc2n1

INCHI


InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3

Physicochemical Properties

Molecular weight:

298.298

Molar refractivity:

76.928

Num. bonds:

20

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

2

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

2

Complexity of system:

58.07

Lipophilicity

ALogP:

2.307

MLogP:

2.01

XLogP:

3.421

Water Solubility

CLogS:

-3.588

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.3

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

69.59
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.957

QEI:

0.56

Gau:

6.383