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Common name


chloroneb

Formula


C8H8Cl2O2

CAS


2675-77-6

IUPAC name


1,4-dichloro-2,5-dimethoxybenzene

SMILES


COc1cc(c(cc1Cl)OC)Cl

INCHI


InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3

Physicochemical Properties

Molecular weight:

205.99

Molar refractivity:

53.675

Num. bonds:

12

Num. double bonds:

3

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:

2

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

12.04

Lipophilicity

ALogP:

1.144

MLogP:

1.9

XLogP:

2.45

Water Solubility

CLogS:

-3.588

Geometric

PPSA-1:

384.234

PNSA-1:

217.009

RPCS:

5.508

RNCS:

12.139

THSA:

554.594

TPSA:

41.522

RHSA:

0.922

RPSA:

0.078

Electrostatic

RPCG:

0.11

RNCG:

0.364

Flexibility

Num. Rot. bonds: 2

2

Frac. of Rot. bonds:

0.167

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

18.46
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.303

QEF:

0.614

Gau:

5.39853