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Common name


fenhexamid

Formula


C14H17Cl2NO2

CAS


126833-17-8

IUPAC name


N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide

SMILES


CC1(CCCCC1)C(=Nc1ccc(c(c1Cl)Cl)O)O

INCHI


InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)

Physicochemical Properties

Molecular weight:

301.064

Molar refractivity:

75.351

Num. bonds:

20

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

1

Num. H-bond donors:

2

Complexity of system:

58.05

Lipophilicity

ALogP:

0.029

MLogP:

2.45

XLogP:

3.582

Water Solubility

CLogS:

-4.301

Geometric

PPSA-1:

361.48

PNSA-1:

213.161

RPCS:

3.977

RNCS:

6.256

THSA:

508.25

TPSA:

104.729

RHSA:

0.884

RPSA:

0.116

Electrostatic

RPCG:

0.148

RNCG:

0.244

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.15

AgroPAD

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

53.09
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.849

QEF:

0.611

Gau:

6.83212