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Common name


sedaxane

Formula


C18H19F2N3O

CAS


874967-67-6

IUPAC name


N-[2-[1,1'-bicyclopropyl]-2-ylphenyl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide

SMILES


Cn1cc(c(C(F)F)n1)C(=Nc1ccccc1C1CC1C1CC1)O

INCHI


InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24)

Physicochemical Properties

Molecular weight:

331.15

Molar refractivity:

88.554

Num. bonds:

27

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

24

Num. nitrogen atom:

3

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

177.06

Lipophilicity

ALogP:

0.424

MLogP:

2.78

XLogP:

3.428

Water Solubility

CLogS:

-3.624

Geometric

PPSA-1:

483.698

PNSA-1:

208.428

RPCS:

0.183

RNCS:

1.743

THSA:

588.776

TPSA:

103.351

RHSA:

0.851

RPSA:

0.149

Electrostatic

RPCG:

0.162

RNCG:

0.157

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.222

AgroPAD

Photostability

Num. arom. bonds:

14

Num. arom. atoms:

13

Num. arom. rings:

2

Num. rings:

4

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

50.68
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.389

QEF:

0.604

Gau:

5.18199