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Common name


nithiazine

Formula


C11H15ClN4O2

CAS


58842-20-9

IUPAC name


tetrahydro-2-(nitromethylene)-2H-1,3-thiazine

SMILES


CCN(CC1=CN=C(C=C1)Cl)C(=C[N+](=O)[O-])NC

INCHI


InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+

Physicochemical Properties

Molecular weight:

160.194

Molar refractivity:

34.952

Num. bonds:

10

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

10

Num. nitrogen atom:

2

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

1

Complexity of system:

10.05

Lipophilicity

ALogP:

-0.034

MLogP:

1.46

XLogP:

1.898

Water Solubility

CLogS:

-1.029

Geometric

PPSA-1:

299.014

PNSA-1:

162.192

RPCS:

4.602

RNCS:

4.604

THSA:

450.103

TPSA:

11.104

RHSA:

0.976

RPSA:

0.024

Electrostatic

RPCG:

0.189

RNCG:

0.415

Flexibility

Num. Rot. bonds:

1

Frac. of Rot. bonds:

0.1

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

3

topoDiameter:

6

TopoPSA:

80.47
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.166

QEI:

0.45

Gau:

4.317