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Common name


imazalil

Formula


C14H14Cl2N2O

CAS


35554-44-0

IUPAC name


1-[2-(2,4-dichlorophenyl)-2-(2-propen-1-yloxy)ethyl]-1H-imidazole

SMILES


C=CCOC(Cn1ccnc1)c1ccc(cc1Cl)Cl

INCHI


InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2

Physicochemical Properties

Molecular weight:

296.048

Molar refractivity:

42.018

Num. bonds:

20

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

2

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:

58.05

Lipophilicity

ALogP:

1.608

MLogP:

2.45

XLogP:

2.947

Water Solubility

CLogS:

-4.286

Geometric

PPSA-1:

443.559

PNSA-1:

283.636

RPCS:

2.049

RNCS:

3.386

THSA:

704.058

TPSA:

23.137

RHSA:

0.968

RPSA:

0.032

Electrostatic

RPCG:

0.085

RNCG:

0.255

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.3

AgroPAD

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

11

Num. arom. rings:

0

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

29.95
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.696

QEF:

0.699

Gau:

5.54006