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Common name


propiconazole

Formula


C15H17Cl2N3O2

CAS


60207-90-1

IUPAC name


1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole

SMILES


CCCC1COC(Cn2cncn2)(c2ccc(cc2Cl)Cl)O1

INCHI


InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3

Physicochemical Properties

Molecular weight:

341.07

Molar refractivity:

47.512

Num. bonds:

24

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

22

Num. nitrogen atom:

3

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

5

Num. H-bond donors:

1

Complexity of system:

114.07

Lipophilicity

ALogP:

0.241

MLogP:

2.34

XLogP:

3.051

Water Solubility

CLogS:

-4.666

Geometric

PPSA-1:

439.118

PNSA-1:

227.828

RPCS:

0

RNCS:

1.08

THSA:

645.157

TPSA:

21.788

RHSA:

0.967

RPSA:

0.033

Electrostatic

RPCG:

0.107

RNCG:

0.192

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.208

AgroPAD

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

52.07
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.186

QEF:

0.494

Gau:

6.15888