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Common name


chloropicrin

Formula


CCl3NO2

CAS


76-06-2

IUPAC name


trichloronitromethane

SMILES


C([N+](=O)[O-])(Cl)(Cl)Cl

INCHI


InChI=1S/CCl3NO2/c2-1(3,4)5(6)7

Physicochemical Properties

Molecular weight:

164.375

Molar refractivity:

24.603

Num. bonds:

6

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

7

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

6.06

Lipophilicity

ALogP:

3.759

MLogP:

0.91

XLogP:

1.604

Water Solubility

CLogS:

-1.627

Geometric

PPSA-1:

88.902

PNSA-1:

343.943

RPCS:

33.144

RNCS:

15.362

THSA:

392.245

TPSA:

40.6

RHSA:

0.906

RPSA:

0.094

Electrostatic

RPCG:

0.816

RNCG:

0.243

Flexibility

Num. Rot. bonds:

1

Frac. of Rot. bonds:

0.167

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

2

topoDiameter:

3

TopoPSA:

43.14
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

3.708

QEI:

0.526

Gau:

4.29