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Common name


azaconazole

Formula


C12H11Cl2N3O2

CAS


60207-31-0

IUPAC name


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

SMILES


c1cc(c(cc1Cl)Cl)C1(Cn2cncn2)OCCO1

INCHI


InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2

Physicochemical Properties

Molecular weight:

299.023

Molar refractivity:

37.105

Num. bonds:

21

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

19

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:

99.07

Lipophilicity

ALogP:

0.828

MLogP:

2.01

XLogP:

1.664

Water Solubility

CLogS:

-3.723

Geometric

PPSA-1:

406.077

PNSA-1:

256.162

RPCS:

0

RNCS:

1.392

THSA:

639.69

TPSA:

22.549

RHSA:

0.966

RPSA:

0.034

Electrostatic

RPCG:

0.116

RNCG:

0.209

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.143

AgroPAD

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

52.07
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.516

QEF:

0.531

Gau:

5.34084