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Common name


myclozolin

Formula


C12H11Cl2NO4

CAS


54864-61-8

IUPAC name


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

SMILES


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

INCHI


InChI=1S/C12H11Cl2NO4/c1-12(6-18-2)10(16)15(11(17)19-12)9-4-7(13)3-8(14)5-9/h3-5H,6H2,1-2H3

Physicochemical Properties

Molecular weight:

303.007

Molar refractivity:

70.014

Num. bonds:

20

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

1

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

5

Num. H-bond donors:

0

Complexity of system:

58.07

Lipophilicity

ALogP:

1.183

MLogP:

2.01

XLogP:

1.185

Water Solubility

CLogS:

-3.756

Geometric

PPSA-1:

269.18

PNSA-1:

299.273

RPCS:

1.397

RNCS:

2.391

THSA:

457.621

TPSA:

110.831

RHSA:

0.805

RPSA:

0.195

Electrostatic

RPCG:

0.219

RNCG:

0.222

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.15

AgroPAD

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

7

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

52.6
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.698

QEF:

0.702

Gau:

5.1309