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Common name


flusilazole

Formula


C16H15F2N3Si

CAS


85509-19-9

IUPAC name


1-[[bis(4-fluorophenyl)methylsilyl]methyl]-1H-1,2,4-triazole

SMILES


C[Si](Cn1cncn1)(c1ccc(cc1)F)c1ccc(cc1)F

INCHI


InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3

Physicochemical Properties

Molecular weight:

315.1

Molar refractivity:

17.913

Num. bonds:

24

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

22

Num. nitrogen atom:

3

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

114.06

Lipophilicity

ALogP:

2.715

MLogP:

2.56

XLogP:

4.72

Water Solubility

CLogS:

-4.994

Geometric

PPSA-1:

448.636

PNSA-1:

207.991

RPCS:

1.193

RNCS:

1.649

THSA:

551.379

TPSA:

105.247

RHSA:

0.84

RPSA:

0.16

Electrostatic

RPCG:

0.119

RNCG:

0.218

Flexibility

Num. Rot. bonds: 4

4

Frac. of Rot. bonds:

0.167

AgroPAD

Photostability

Num. arom. bonds:

17

Num. arom. atoms:

17

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

33.61
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.214

QEF:

0.408

Gau:

3.99104