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Common name


fluquinconazole

Formula


C16H8Cl2FN5O

CAS


136426-54-5

IUPAC name


3-(2,4-dichlorophenyl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)-4(3H)-quinazolinone

SMILES


c1cc(c(cc1Cl)Cl)n1c(=O)c2cc(ccc2nc1n1cncn1)F

INCHI


InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H

Physicochemical Properties

Molecular weight:

376.017

Molar refractivity:

99.95

Num. bonds:

28

Num. double bonds:

10

Num. triple bonds:

0

Num. heavy atoms:

25

Num. nitrogen atom:

5

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

6

Num. H-bond donors:

0

Complexity of system:

184.09

Lipophilicity

ALogP:

1.057

MLogP:

2.23

XLogP:

1.607

Water Solubility

CLogS:

-5.326

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

99.554

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds: 2

2

Frac. of Rot. bonds:

0.071

AgroPAD

Photostability

Num. arom. bonds:

17

Num. arom. atoms:

17

Num. arom. rings:

4

Num. rings:

4

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

63.38
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

0.791

QEF:

0.255

Gau:

5.01886