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Common name


dimetachlone

Formula


C10H7Cl2NO2

CAS


24096-53-5

IUPAC name


1-(3,5-dichlorophenyl)-2,5-pyrrolidinedione

SMILES


C1CC(=O)N(c2cc(cc(c2)Cl)Cl)C1=O

INCHI


InChI=1S/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h3-5H,1-2H2

Physicochemical Properties

Molecular weight:

242.985

Molar refractivity:

57.699

Num. bonds:

16

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

15

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

46.05

Lipophilicity

ALogP:

1.106

MLogP:

2.01

XLogP:

0.917

Water Solubility

CLogS:

-3.405

Geometric

PPSA-1:

282.494

PNSA-1:

257.547

RPCS:

1.09

RNCS:

10.545

THSA:

416.797

TPSA:

123.243

RHSA:

0.772

RPSA:

0.228

Electrostatic

RPCG:

0.214

RNCG:

0.249

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.063

AgroPAD

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

7

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

3

topoDiameter:

6

TopoPSA:

34.14
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.918

QEF:

0.842

Gau:

6.50096