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Common name


zoxamide

Formula


C14H16Cl3NO2

CAS


156052-68-5

IUPAC name


3,5-dichloro-N-(3-chloro-1-ethyl-1-methyl-2-oxopropyl)-4-methylbenzamide

SMILES


CCC(C)(C(=O)CCl)N=C(c1cc(c(C)c(c1)Cl)Cl)O

INCHI


InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)

Physicochemical Properties

Molecular weight:

335.025

Molar refractivity:

83.261

Num. bonds:

20

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

20.06

Lipophilicity

ALogP:

1.953

MLogP:

2.34

XLogP:

2.352

Water Solubility

CLogS:

-5.399

Geometric

PPSA-1:

298.753

PNSA-1:

332.066

RPCS:

0.445

RNCS:

5.492

THSA:

582.63

TPSA:

53.835

RHSA:

0.924

RPSA:

0.076

Electrostatic

RPCG:

0.159

RNCG:

0.203

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.3

AgroPAD

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

34.14
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.501

QEF:

0.657

Gau:

5.57371