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Common name


phenylmercuriurea

Formula


C7H8HgN2O

CAS


2279-64-3

IUPAC name


(phenylmercurio)urea

SMILES


c1cc[c]cc1.C(=N)(N)[O-].[Hg+]

INCHI


InChI=1S/C6H5.CH4N2O.Hg/c1-2-4-6-5-3-1;2-1(3)4;/h1-5H;(H4,2,3,4);/q;;+1/p-1

Physicochemical Properties

Molecular weight:

338.034

Molar refractivity:

36.726

Num. bonds:

11

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

11

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

2

Complexity of system:

11.04

Lipophilicity

ALogP:

-0.089

MLogP:

1.79

XLogP:

-0.23

Water Solubility

CLogS:

-1.364

Geometric

PPSA-1:

316.009

PNSA-1:

393.555

RPCS:

65.845

RNCS:

22.977

THSA:

285.538

TPSA:

424.026

RHSA:

0.402

RPSA:

0.598

Electrostatic

RPCG:

0.951

RNCG:

0.458

Flexibility

Num. Rot. bonds: 2

2

Frac. of Rot. bonds:

0.182

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

43.09
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.406

QEF:

0.576

Gau:

5.79049