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Common name


bromocyclen

Formula


C8H5BrCl6

CAS


1715-40-8

IUPAC name


5-(bromomethyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene

SMILES


C1C(CBr)C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl

INCHI


InChI=1S/C8H5BrCl6/c9-2-3-1-6(12)4(10)5(11)7(3,13)8(6,14)15/h3H,1-2H2

Physicochemical Properties

Molecular weight:

393.747

Molar refractivity:

71.073

Num. bonds:

16

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

15

Num. nitrogen atom:

0

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

7

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

46.07

Lipophilicity

ALogP:

3.868

MLogP:

1.57

XLogP:

4.158

Water Solubility

CLogS:

-6.405

Geometric

PPSA-1:

110.394

PNSA-1:

432.644

RPCS:

0

RNCS:

9.53

THSA:

543.038

TPSA:

0

RHSA:

1

RPSA:

0

Electrostatic

RPCG:

0.23

RNCG:

0.155

Flexibility

Num. Rot. bonds:

1

Frac. of Rot. bonds:

0.063

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

2

Topological

topoRadius:

3

topoDiameter:

6

TopoPSA:

0
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.708

QEI:

0.587

Gau:

3.537