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Common name


uniconazole

Formula


C15H18ClN3O

CAS


83657-22-1

IUPAC name


(?E)-?-[(4-chlorophenyl)methylene]-?-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol

SMILES


CC(C)(C)C(/C(=C\c1ccc(cc1)Cl)/n1cncn1)O

INCHI


InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+

Physicochemical Properties

Molecular weight:

291.114

Molar refractivity:

46.549

Num. bonds:

21

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

3

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

4

Num. H-bond donors:

2

Complexity of system:

61.05

Lipophilicity

ALogP:

1.404

MLogP:

2.56

XLogP:

3.598

Water Solubility

CLogS:

-3.029

Geometric

PPSA-1:

379.956

PNSA-1:

214.184

RPCS:

3.031

RNCS:

8.598

THSA:

533.329

TPSA:

60.812

RHSA:

0.898

RPSA:

0.102

Electrostatic

RPCG:

0.148

RNCG:

0.271

Flexibility

Num. Rot. bonds: 4

4

Frac. of Rot. bonds:

0.19

AgroPAD

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

53.84
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.38

QEF:

0.443

Gau:

5.87222