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Common name


mandestrobin

Formula


C19H23NO3

CAS


173662-97-0

IUPAC name


2-[(2,5-dimethylphenoxy)methyl]-?-methoxy-N-methylbenzeneacetamide

SMILES


Cc1ccc(C)c(c1)OCc1ccccc1C(C(=NC)O)OC

INCHI


InChI=1S/C19H23NO3/c1-13-9-10-14(2)17(11-13)23-12-15-7-5-6-8-16(15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)

Physicochemical Properties

Molecular weight:

313.168

Molar refractivity:

97.471

Num. bonds:

24

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

23

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

70.04

Lipophilicity

ALogP:

1.978

MLogP:

3.11

XLogP:

1.421

Water Solubility

CLogS:

-4.839

Geometric

PPSA-1:

479.282

PNSA-1:

202.31

RPCS:

0.216

RNCS:

1.913

THSA:

635.33

TPSA:

65.939

RHSA:

0.932

RPSA:

0.068

Electrostatic

RPCG:

0.13

RNCG:

0.204

Flexibility

Num. Rot. bonds: 7

7

Frac. of Rot. bonds:

0.292

AgroPAD

Photostability

Num. arom. bonds:

13

Num. arom. atoms:

14

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

35.53
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.505

QEF:

0.545

Gau:

4.8943