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Common name


fludioxonil

Formula


C12H6F2N2O2

CAS


131341-86-1

IUPAC name


4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile

SMILES


c1cc(c2c[nH]cc2C#N)c2c(c1)OC(F)(F)O2

INCHI


InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H

Physicochemical Properties

Molecular weight:

253.079

Molar refractivity:

58.983

Num. bonds:

20

Num. double bonds:

3

Num. triple bonds:

1

Num. heavy atoms:

18

Num. nitrogen atom:

2

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

1

Num. H-bond donors:

1

Complexity of system:

94.06

Lipophilicity

ALogP:

0.209

MLogP:

2.12

XLogP:

0.849

Water Solubility

CLogS:

-3.76

Geometric

PPSA-1:

289.223

PNSA-1:

298.022

RPCS:

0.117

RNCS:

0.155

THSA:

486.199

TPSA:

101.046

RHSA:

0.828

RPSA:

0.172

Electrostatic

RPCG:

0.311

RNCG:

0.229

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.05

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

3

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

58.86
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.21

QEF:

0.743

Gau:

7.19833