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Common name


dichlone

Formula


C10H4Cl2O2

CAS


117-80-6

IUPAC name


2,3-dichloro-1,4-naphthalenedione

SMILES


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

INCHI


InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H

Physicochemical Properties

Molecular weight:

225.959

Molar refractivity:

58.959

Num. bonds:

15

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

14

Num. nitrogen atom:

0

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

43.04

Lipophilicity

ALogP:

1.69

MLogP:

2.12

XLogP:

1.646

Water Solubility

CLogS:

-3.888

Geometric

PPSA-1:

173.356

PNSA-1:

287.499

RPCS:

5.75

RNCS:

13.176

THSA:

333.511

TPSA:

127.344

RHSA:

0.724

RPSA:

0.276

Electrostatic

RPCG:

0.204

RNCG:

0.274

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:

2

Topological

topoRadius:

4

topoDiameter:

6

TopoPSA:

34.14
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.239

QEF:

0.828

Gau:

5.84192