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Common name


quintozene

Formula


C6Cl5NO2

CAS


82-68-8

IUPAC name


1,2,3,4,5-pentachloro-6-nitrobenzene

SMILES


c1(c(c(c(c(c1Cl)Cl)N(=O)=O)Cl)Cl)Cl

INCHI


InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9

Physicochemical Properties

Molecular weight:

292.837

Molar refractivity:

57.755

Num. bonds:

14

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

14

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

5

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

14.08

Lipophilicity

ALogP:

3.46

MLogP:

1.24

XLogP:

3.918

Water Solubility

CLogS:

-5.328

Geometric

PPSA-1:

94.44

PNSA-1:

417.588

RPCS:

2.408

RNCS:

6.034

THSA:

512.028

TPSA:

0

RHSA:

1

RPSA:

0

Electrostatic

RPCG:

0.204

RNCG:

0.143

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.071

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

6

TopoPSA:

43.14
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.459

QEF:

0.549

Gau:

6.35169