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Common name


mepronil

Formula


C17H19NO2

CAS


55814-41-0

IUPAC name


2-methyl-N-[3-(1-methylethoxy)phenyl]benzamide

SMILES


CC(C)Oc1cccc(c1)N=C(c1ccccc1C)O

INCHI


InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)

Physicochemical Properties

Molecular weight:

269.142

Molar refractivity:

87.885

Num. bonds:

21

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

1

Num. oxygen atoms:

2

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:

61.03

Lipophilicity

ALogP:

1.427

MLogP:

3

XLogP:

2.972

Water Solubility

CLogS:

-4.173

Geometric

PPSA-1:

433.577

PNSA-1:

221.272

RPCS:

1.035

RNCS:

2.501

THSA:

621.734

TPSA:

74.917

RHSA:

0.949

RPSA:

0.051

Electrostatic

RPCG:

0.171

RNCG:

0.25

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.238

AgroPAD

Photostability

Num. arom. bonds:

15

Num. arom. atoms:

14

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

42.09
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.6

QEF:

0.634

Gau:

6.65587