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Common name


metalaxyl-M

Formula


C15H21NO4

CAS


70630-17-0

IUPAC name


methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-D-alaninate

SMILES


Cc1cccc(C)c1N([C@H](C)C(=O)OC)C(=O)COC

INCHI


InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1

Physicochemical Properties

Molecular weight:

279.147

Molar refractivity:

79.377

Num. bonds:

20

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

1

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

20.05

Lipophilicity

ALogP:

0.866

MLogP:

2.56

XLogP:

0.821

Water Solubility

CLogS:

-3.045

Geometric

PPSA-1:

404.031

PNSA-1:

160.252

RPCS:

0.231

RNCS:

3.245

THSA:

485.766

TPSA:

80.379

RHSA:

0.861

RPSA:

0.139

Electrostatic

RPCG:

0.156

RNCG:

0.209

Flexibility

Num. Rot. bonds: 7

7

Frac. of Rot. bonds:

0.35

AgroPAD

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

57.53
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.412

QEF:

0.61

Gau:

5.35543