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Common name


azoxystrobin

Formula


C22H17N3O5

CAS


131860-33-8

IUPAC name


methyl (?E)-2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-?-(methoxymethylene)benzeneacetate

SMILES


CO/C=C(\c1ccccc1Oc1cc(ncn1)Oc1ccccc1C#N)/C(=O)OC

INCHI


InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+

Physicochemical Properties

Molecular weight:

403.117

Molar refractivity:

116.773

Num. bonds:

32

Num. double bonds:

11

Num. triple bonds:

1

Num. heavy atoms:

30

Num. nitrogen atom:

3

Num. oxygen atoms:

5

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

6

Num. H-bond donors:

0

Complexity of system:

154.08

Lipophilicity

ALogP:

0.87

MLogP:

3

XLogP:

1.444

Water Solubility

CLogS:

-4.953

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

99.598

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds: 8

8

Frac. of Rot. bonds:

0.25

AgroPAD

Photostability

Num. arom. bonds:

18

Num. arom. atoms:

18

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

7

topoDiameter:

14

TopoPSA:

103.56
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

0.867

QEF:

0.298

Gau:

3.06421