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Common name


climbazole

Formula


C15H17ClN2O2

CAS


38083-17-9

IUPAC name


1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-2-butanone

SMILES


CC(C)(C)C(=O)C(n1ccnc1)Oc1ccc(cc1)Cl

INCHI


InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3

Physicochemical Properties

Molecular weight:

292.098

Molar refractivity:

41.101

Num. bonds:

21

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

2

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

61.05

Lipophilicity

ALogP:

1.613

MLogP:

2.56

XLogP:

2.89

Water Solubility

CLogS:

-3.424

Geometric

PPSA-1:

404.778

PNSA-1:

186.623

RPCS:

0.023

RNCS:

1.011

THSA:

546.723

TPSA:

44.678

RHSA:

0.924

RPSA:

0.076

Electrostatic

RPCG:

0.121

RNCG:

0.229

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.238

AgroPAD

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

11

Num. arom. rings:

0

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

47.02
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.699

QEF:

0.723

Gau:

5.40549