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Common name


cyclafuramid

Formula


C13H19NO2

CAS


34849-42-8

IUPAC name


N-cyclohexyl-2,5-dimethyl-3-furancarboxamide

SMILES


Cc1cc(c(C)o1)C(=NC1CCCCC1)O

INCHI


InChI=1S/C13H19NO2/c1-9-8-12(10(2)16-9)13(15)14-11-6-4-3-5-7-11/h8,11H,3-7H2,1-2H3,(H,14,15)

Physicochemical Properties

Molecular weight:

221.142

Molar refractivity:

56.554

Num. bonds:

17

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

16

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:

49.03

Lipophilicity

ALogP:

-1.554

MLogP:

2.56

XLogP:

2.332

Water Solubility

CLogS:

-3.196

Geometric

PPSA-1:

491.775

PNSA-1:

155.478

RPCS:

2.572

RNCS:

11.257

THSA:

573.573

TPSA:

73.68

RHSA:

0.886

RPSA:

0.114

Electrostatic

RPCG:

0.207

RNCG:

0.282

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.176

AgroPAD

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

7

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

30.21
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.367

QEF:

0.399

Gau:

6.46681