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Common name


vinclozolin

Formula


C12H9Cl2NO3

CAS


50471-44-8

IUPAC name


3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione

SMILES


C=CC1(C)C(=O)N(c2cc(cc(c2)Cl)Cl)C(=O)O1

INCHI


InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3

Physicochemical Properties

Molecular weight:

284.996

Molar refractivity:

68.133

Num. bonds:

19

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

18

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

55.06

Lipophilicity

ALogP:

1.93

MLogP:

2.12

XLogP:

2.156

Water Solubility

CLogS:

-3.677

Geometric

PPSA-1:

208.442

PNSA-1:

342.024

RPCS:

1.292

RNCS:

1.885

THSA:

467.621

TPSA:

82.846

RHSA:

0.849

RPSA:

0.151

Electrostatic

RPCG:

0.254

RNCG:

0.187

Flexibility

Num. Rot. bonds: 2

2

Frac. of Rot. bonds:

0.105

AgroPAD

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

7

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

43.37
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.784

QEF:

0.753

Gau:

5.38079