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Common name


zarilamid

Formula


C11H11ClN2O2

CAS


84527-51-5

IUPAC name


4-chloro-N-(cyanoethoxymethyl)benzamide

SMILES


CCOC(C#N)NC(=O)c1ccc(cc1)Cl

INCHI


InChI=1S/C11H11ClN2O2/c1-2-16-10(7-13)14-11(15)8-3-5-9(12)6-4-8/h3-6,10H,2H2,1H3,(H,14,15)

Physicochemical Properties

Molecular weight:

238.051

Molar refractivity:

62.897

Num. bonds:

16

Num. double bonds:

4

Num. triple bonds:

1

Num. heavy atoms:

16

Num. nitrogen atom:

2

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

16.05

Lipophilicity

ALogP:

1.313

MLogP:

2.12

XLogP:

0.682

Water Solubility

CLogS:

-3.082

Geometric

PPSA-1:

330.954

PNSA-1:

285.92

RPCS:

0.737

RNCS:

4.264

THSA:

497.753

TPSA:

133.566

RHSA:

0.807

RPSA:

0.193

Electrostatic

RPCG:

0.163

RNCG:

0.243

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.313

AgroPAD

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

50.09
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.642

QEF:

0.604

Gau:

5.42678