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Common name


benalaxyl-M

Formula


C20H23NO3

CAS


98243-83-5

IUPAC name


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

SMILES


Cc1cccc(C)c1N([C@H](C)C(=O)OC)C(=O)Cc1ccccc1

INCHI


InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1

Physicochemical Properties

Molecular weight:

325.168

Molar refractivity:

101.784

Num. bonds:

25

Num. double bonds:

8

Num. triple bonds:

0

Num. heavy atoms:

24

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

73.04

Lipophilicity

ALogP:

2.363

MLogP:

3.22

XLogP:

2.672

Water Solubility

CLogS:

-4.656

Geometric

PPSA-1:

426.387

PNSA-1:

194.033

RPCS:

0.235

RNCS:

3.163

THSA:

567.025

TPSA:

51.903

RHSA:

0.914

RPSA:

0.086

Electrostatic

RPCG:

0.159

RNCG:

0.181

Flexibility

Num. Rot. bonds: 7

7

Frac. of Rot. bonds:

0.28

AgroPAD

Photostability

Num. arom. bonds:

14

Num. arom. atoms:

14

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

48.3
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.569

QEF:

0.547

Gau:

5.46028