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Common name


kelevan

Formula


C17H12Cl10O4

CAS


4234-79-1

IUPAC name


ethyl 1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2-hydroxy-?-oxo-1,3,4-metheno-1H-cyclobuta[cd]pentalene-2-pentanoate

SMILES


CCOC(=O)CCC(=O)CC1(C2(C3(C4(C1(C1(C2(C3(C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)O

INCHI


InChI=1S/C17H12Cl10O4/c1-2-31-7(29)4-3-6(28)5-8(30)9(18)11(20)13(22)10(8,19)14(23)12(9,21)15(11,24)17(26,27)16(13,14)25/h30H,2-5H2,1H3

Physicochemical Properties

Molecular weight:

634.805

Molar refractivity:

117.997

Num. bonds:

35

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

31

Num. nitrogen atom:

0

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

10

Num. H-bond acc:

4

Num. H-bond donors:

1

Complexity of system:

295.14

Lipophilicity

ALogP:

4.12

MLogP:

1.79

XLogP:

4.873

Water Solubility

CLogS:

-9.401

Geometric

PPSA-1:

413.672

PNSA-1:

569.073

RPCS:

3.1

RNCS:

1.47

THSA:

846.978

TPSA:

97.779

RHSA:

0.862

RPSA:

0.138

Electrostatic

RPCG:

0.092

RNCG:

0.135

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.2

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

2

Topological

topoRadius:

7

topoDiameter:

13

TopoPSA:

63.6
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.581

QEI:

0.462

Gau:

4.991