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Common name


chloranil

Formula


C6Cl4O2

CAS


118-75-2

IUPAC name


2,3,5,6-tetrachloro-2,5-cyclohexadiene-1,4-dione

SMILES


C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl

INCHI


InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11

Physicochemical Properties

Molecular weight:

243.865

Molar refractivity:

50.194

Num. bonds:

12

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

12

Num. nitrogen atom:

0

Num. oxygen atoms:

2

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:

12.06

Lipophilicity

ALogP:

1.883

MLogP:

1.46

XLogP:

2.08

Water Solubility

CLogS:

-3.735

Geometric

PPSA-1:

69.627

PNSA-1:

351.599

RPCS:

2.953

RNCS:

16.56

THSA:

297.767

TPSA:

123.459

RHSA:

0.707

RPSA:

0.293

Electrostatic

RPCG:

0.218

RNCG:

0.267

Flexibility

Num. Rot. bonds: 0

0

Frac. of Rot. bonds:

0

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

5

TopoPSA:

34.14
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.181

QEF:

0.869

Gau:

6.13685