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Common name


pyraziflumid

Formula


C18H10F5N3O

CAS


942515-63-1

IUPAC name


N-(3',4'-difluoro[1,1'-biphenyl]-2-yl)-3-(trifluoromethyl)-2-pyrazinecarboxamide

SMILES


c1ccc(c(c1)c1ccc(c(c1)F)F)N=C(c1c(C(F)(F)F)nccn1)O

INCHI


InChI=1S/C18H10F5N3O/c19-12-6-5-10(9-13(12)20)11-3-1-2-4-14(11)26-17(27)15-16(18(21,22)23)25-8-7-24-15/h1-9H,(H,26,27)

Physicochemical Properties

Molecular weight:

381.09

Molar refractivity:

91.58

Num. bonds:

29

Num. double bonds:

10

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:

3

Complexity of system:

139.09

Lipophilicity

ALogP:

2.609

MLogP:

2.45

XLogP:

3.089

Water Solubility

CLogS:

-6.227

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.172

AgroPAD

Photostability

Num. arom. bonds:

16

Num. arom. atoms:

15

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

32.86
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

0.764

QEF:

0.225

Gau:

6.53129