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Common name


chlorothalonil

Formula


C8Cl4N2

CAS


1897-45-6

IUPAC name


2,4,5,6-tetrachloro-1,3-benzenedicarbonitrile

SMILES


C(#N)c1c(c(C#N)c(c(c1Cl)Cl)Cl)Cl

INCHI


InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

Physicochemical Properties

Molecular weight:

263.882

Molar refractivity:

59.778

Num. bonds:

14

Num. double bonds:

3

Num. triple bonds:

2

Num. heavy atoms:

14

Num. nitrogen atom:

2

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

4

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

14.06

Lipophilicity

ALogP:

2.556

MLogP:

1.68

XLogP:

2.406

Water Solubility

CLogS:

-5.036

Geometric

PPSA-1:

167.37

PNSA-1:

389.43

RPCS:

8.732

RNCS:

17.66

THSA:

432.805

TPSA:

132.654

RHSA:

0.777

RPSA:

0.223

Electrostatic

RPCG:

0.154

RNCG:

0.251

Flexibility

Num. Rot. bonds: 0

0

Frac. of Rot. bonds:

0

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

6

TopoPSA:

47.58
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.132

QEF:

0.802

Gau:

6.70956