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Common name


methylmercury pentachlorophenoxide

Formula


C7H3Cl5HgO

CAS


IUPAC name


methylmercury(II) pentachlorophenolate

SMILES


c1(c(c(c(c(c1Cl)Cl)[O-])Cl)Cl)Cl.[CH3].[Hg+]

INCHI


InChI=1S/C6HCl5O.CH3.Hg/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h12H;1H3;/q;;+1/p-1

Physicochemical Properties

Molecular weight:

479.833

Molar refractivity:

61.263

Num. bonds:

14

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

14

Num. nitrogen atom:

0

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

5

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

14.07

Lipophilicity

ALogP:

2.858

MLogP:

1.46

XLogP:

4.501

Water Solubility

CLogS:

-5.531

Geometric

PPSA-1:

121.15

PNSA-1:

430.715

RPCS:

55.829

RNCS:

12.941

THSA:

457.198

TPSA:

94.667

RHSA:

0.828

RPSA:

0.172

Electrostatic

RPCG:

0.954

RNCG:

0.516

Flexibility

Num. Rot. bonds: 2

2

Frac. of Rot. bonds:

0.143

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

9.23
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.525

QEF:

0.318

Gau:

4.86898