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Common name


isotianil

Formula


C11H5Cl2N3OS

CAS


224049-04-1

IUPAC name


3,4-dichloro-N-(2-cyanophenyl)-5-isothiazolecarboxamide

SMILES


c1ccc(c(c1)C#N)N=C(c1c(c(Cl)ns1)Cl)O

INCHI


InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17)

Physicochemical Properties

Molecular weight:

296.953

Molar refractivity:

77.194

Num. bonds:

19

Num. double bonds:

6

Num. triple bonds:

1

Num. heavy atoms:

18

Num. nitrogen atom:

3

Num. oxygen atoms:

1

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

55.07

Lipophilicity

ALogP:

1.662

MLogP:

1.9

XLogP:

1.721

Water Solubility

CLogS:

-4.033

Geometric

PPSA-1:

247.716

PNSA-1:

351.799

RPCS:

2.113

RNCS:

3.35

THSA:

496.667

TPSA:

102.847

RHSA:

0.828

RPSA:

0.172

Electrostatic

RPCG:

0.178

RNCG:

0.199

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.158

AgroPAD

Photostability

Num. arom. bonds:

14

Num. arom. atoms:

13

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

97.78
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.778

QEF:

0.636

Gau:

4.64791