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Common name


orysastrobin

Formula


C18H25N5O5

CAS


248593-16-0

IUPAC name


(?E)-?-(methoxyimino)-2-[(3E,5E,6E)-5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diaza-3,6-nonadienyl]-N-methylbenzeneacetamide

SMILES


C/C(=N\OC)/C(=N\OC)/C(=N/OCc1ccccc1/C(=N\OC)/C(=NC)O)/C

INCHI


InChI=1S/C18H25N5O5/c1-12(20-25-4)16(22-26-5)13(2)21-28-11-14-9-7-8-10-15(14)17(23-27-6)18(24)19-3/h7-10H,11H2,1-6H3,(H,19,24)/b20-12+,21-13+,22-16+,23-17+

Physicochemical Properties

Molecular weight:

391.186

Molar refractivity:

107.194

Num. bonds:

28

Num. double bonds:

8

Num. triple bonds:

0

Num. heavy atoms:

28

Num. nitrogen atom:

5

Num. oxygen atoms:

5

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

1

Complexity of system:

28.1

Lipophilicity

ALogP:

-0.221

MLogP:

2.34

XLogP:

2.62

Water Solubility

CLogS:

-3.303

Geometric

PPSA-1:

599.877

PNSA-1:

191.622

RPCS:

0.364

RNCS:

2.666

THSA:

726.909

TPSA:

64.589

RHSA:

0.918

RPSA:

0.082

Electrostatic

RPCG:

0.107

RNCG:

0.116

Flexibility

Num. Rot. bonds: 11

11

Frac. of Rot. bonds:

0.393

AgroPAD

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

7

topoDiameter:

14

TopoPSA:

103.43
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.649

QEF:

0.472

Gau:

6.64244