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Common name


dichlorophen

Formula


C13H10Cl2O2

CAS


97-23-4

IUPAC name


2,2'-methylenebis(4-chlorophenol)

SMILES


c1cc(c(Cc2cc(ccc2O)Cl)cc1Cl)O

INCHI


InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2

Physicochemical Properties

Molecular weight:

268.006

Molar refractivity:

76.716

Num. bonds:

18

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

17

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:

2

Complexity of system:

52.04

Lipophilicity

ALogP:

2.483

MLogP:

2.45

XLogP:

2.267

Water Solubility

CLogS:

-4.494

Geometric

PPSA-1:

259.527

PNSA-1:

281.132

RPCS:

1.153

RNCS:

8.16

THSA:

464.677

TPSA:

75.804

RHSA:

0.859

RPSA:

0.141

Electrostatic

RPCG:

0.182

RNCG:

0.301

Flexibility

Num. Rot. bonds: 2

2

Frac. of Rot. bonds:

0.111

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

40.46
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.777

QEF:

0.351

Gau:

5.87977