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Common name


folpet

Formula


C9H4Cl3NO2S

CAS


133-07-3

IUPAC name


2-[(trichloromethyl)thio]-1H-isoindole-1,3(2H)-dione

SMILES


c1ccc2c(c1)C(=O)N(C2=O)SC(Cl)(Cl)Cl

INCHI


InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H

Physicochemical Properties

Molecular weight:

294.903

Molar refractivity:

62.408

Num. bonds:

17

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

49.07

Lipophilicity

ALogP:

4.144

MLogP:

1.68

XLogP:

2.408

Water Solubility

CLogS:

-3.455

Geometric

PPSA-1:

235.576

PNSA-1:

354.429

RPCS:

0

RNCS:

9.031

THSA:

502.374

TPSA:

87.631

RHSA:

0.851

RPSA:

0.149

Electrostatic

RPCG:

0.278

RNCG:

0.23

Flexibility

Num. Rot. bonds: 2

2

Frac. of Rot. bonds:

0.118

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

62.68
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.773

QEF:

0.654

Gau:

4.86409