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Common name


tolylmercury acetate

Formula


C9H10HgO2

CAS


1300-78-3 (p<-i>-tolyl isomer is 2440-35-9)

IUPAC name


tolylmercury(II) acetate

SMILES


Cc1cccc[c]1.CC(=O)[O-].[Hg+]

INCHI


InChI=1S/C7H7.C2H4O2.Hg/c1-7-5-3-2-4-6-7;1-2(3)4;/h2-5H,1H3;1H3,(H,3,4);/q;;+1/p-1

Physicochemical Properties

Molecular weight:

352.039

Molar refractivity:

46.282

Num. bonds:

12

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

12

Num. nitrogen atom:

0

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

12.03

Lipophilicity

ALogP:

1.322

MLogP:

2.12

XLogP:

1.606

Water Solubility

CLogS:

-1.933

Geometric

PPSA-1:

618.937

PNSA-1:

233.115

RPCS:

78.748

RNCS:

38.72

THSA:

574.491

TPSA:

277.561

RHSA:

0.674

RPSA:

0.326

Electrostatic

RPCG:

0.966

RNCG:

0.581

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.25

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

26.3
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.91

QEF:

0.912

Gau:

6.36607