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Common name


N-(ethylmercury)-p-toluenesulfonanilide

Formula


C15H17HgNO2S

CAS


517-16-8

IUPAC name


N-(ethylmercury)-p-toluenesulfonanilide

SMILES


Cc1ccc(cc1)S(=O)(=O)[N-]c1ccccc1.[CH2]C.[Hg+]

INCHI


InChI=1S/C13H12NO2S.C2H5.Hg/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12;1-2;/h2-10H,1H3;1H2,2H3;/q-1;;+1

Physicochemical Properties

Molecular weight:

247.067

Molar refractivity:

75.991

Num. bonds:

18

Num. double bonds:

8

Num. triple bonds:

0

Num. heavy atoms:

17

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

52.04

Lipophilicity

ALogP:

1.423

MLogP:

2.45

XLogP:

1.397

Water Solubility

CLogS:

-5.284

Geometric

PPSA-1:

379.762

PNSA-1:

300.443

RPCS:

5.41

RNCS:

5.54

THSA:

592.857

TPSA:

85.717

RHSA:

0.872

RPSA:

0.128

Electrostatic

RPCG:

0.213

RNCG:

0.179

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.167

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

54.55
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.747

QEF:

0.615

Gau:

4.31653