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Common name


bromothalonil

Formula


C6H6Br2N2

CAS


35691-65-7

IUPAC name


2-bromo-2-(bromomethyl)pentanedinitrile

SMILES


C(CC(CBr)(C#N)Br)C#N

INCHI


InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2

Physicochemical Properties

Molecular weight:

263.89

Molar refractivity:

45.612

Num. bonds:

9

Num. double bonds:

0

Num. triple bonds:

2

Num. heavy atoms:

10

Num. nitrogen atom:

2

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

9.04

Lipophilicity

ALogP:

1.864

MLogP:

1.68

XLogP:

1.366

Water Solubility

CLogS:

-3.021

Geometric

PPSA-1:

136.762

PNSA-1:

244.195

RPCS:

0

RNCS:

22.611

THSA:

252.544

TPSA:

128.413

RHSA:

0.663

RPSA:

0.337

Electrostatic

RPCG:

0.211

RNCG:

0.335

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.333

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

3

topoDiameter:

6

TopoPSA:

47.58
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.121

QEF:

0.893

Gau:

6.54127