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Common name


fluoxastrobin

Formula


C21H16ClFN4O5

CAS


361377-29-9

IUPAC name


(1E)-[2-[[6-(2-chlorophenoxy)-5-fluoro-4-pyrimidinyl]oxy]phenyl](5,6-dihydro-1,4,2-dioxazin-3-yl)methanone O-methyloxime

SMILES


CO/N=C(\c1ccccc1Oc1c(c(ncn1)Oc1ccccc1Cl)F)/C1=NOCCO1

INCHI


InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+

Physicochemical Properties

Molecular weight:

458.079

Molar refractivity:

121.58

Num. bonds:

35

Num. double bonds:

11

Num. triple bonds:

0

Num. heavy atoms:

32

Num. nitrogen atom:

4

Num. oxygen atoms:

5

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

233.11

Lipophilicity

ALogP:

1.485

MLogP:

2.56

XLogP:

2.948

Water Solubility

CLogS:

-6.132

Geometric

PPSA-1:

439.353

PNSA-1:

285.8

RPCS:

0.305

RNCS:

1.636

THSA:

634.759

TPSA:

90.393

RHSA:

0.875

RPSA:

0.125

Electrostatic

RPCG:

0.081

RNCG:

0.117

Flexibility

Num. Rot. bonds: 7

7

Frac. of Rot. bonds:

0.2

AgroPAD

Photostability

Num. arom. bonds:

18

Num. arom. atoms:

18

Num. arom. rings:

3

Num. rings:

4

Topological

topoRadius:

8

topoDiameter:

15

TopoPSA:

96.65
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

0.856

QEF:

0.29

Gau:

1.57265