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Common name


(3-ethoxypropyl)mercury bromide

Formula


C5H11BrHgO

CAS


6012-84-6

IUPAC name


(3-ethoxypropyl)mercury(II) bromide

SMILES


[CH2]CCOCC.[Br-].[Hg+]

INCHI


InChI=1S/C5H11O.BrH.Hg/c1-3-5-6-4-2;;/h1,3-5H2,2H3;1H;/q;;+1/p-1

Physicochemical Properties

Molecular weight:

88.089

Molar refractivity:

25.132

Num. bonds:

5

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

6

Num. nitrogen atom:

0

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

5.01

Lipophilicity

ALogP:

-0.027

MLogP:

1.9

XLogP:

1.224

Water Solubility

CLogS:

-1.507

Geometric

PPSA-1:

342.903

PNSA-1:

170.026

RPCS:

2.099

RNCS:

12.313

THSA:

496.184

TPSA:

16.746

RHSA:

0.967

RPSA:

0.033

Electrostatic

RPCG:

0.109

RNCG:

0.735

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.6

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

3

topoDiameter:

5

TopoPSA:

9.23
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.977

QEF:

0.646

Gau:

5.11473