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Common name


fluxapyroxad

Formula


C18H12F5N3O

CAS


907204-31-3

IUPAC name


3-(difluoromethyl)-1-methyl-N-(3',4',5'-trifluorobiphenyl-2-yl)pyrazole-4-carboxamide

SMILES


Cn1cc(c(C(F)F)n1)C(=Nc1ccccc1c1cc(c(c(c1)F)F)F)O

INCHI


InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27)

Physicochemical Properties

Molecular weight:

381.09

Molar refractivity:

95.725

Num. bonds:

29

Num. double bonds:

9

Num. triple bonds:

0

Num. heavy atoms:

27

Num. nitrogen atom:

3

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

5

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

139.09

Lipophilicity

ALogP:

1.434

MLogP:

2.45

XLogP:

2.292

Water Solubility

CLogS:

-5.673

Geometric

PPSA-1:

414.831

PNSA-1:

337.165

RPCS:

0.149

RNCS:

1.422

THSA:

526.69

TPSA:

225.306

RHSA:

0.7

RPSA:

0.3

Electrostatic

RPCG:

0.132

RNCG:

0.128

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.172

AgroPAD

Photostability

Num. arom. bonds:

21

Num. arom. atoms:

19

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

50.68
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.042

QEF:

0.416

Gau:

5.88474