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Common name


chlorfenazole

Formula


C13H9ClN2

CAS


3574-96-7

IUPAC name


2-(2-chlorophenyl)-1H-benzimidazole

SMILES


c1ccc(c(c1)c1nc2ccccc2[nH]1)Cl

INCHI


InChI=1S/C13H9ClN2/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,(H,15,16)

Physicochemical Properties

Molecular weight:

227.038

Molar refractivity:

12.216

Num. bonds:

18

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

2

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

2

Num. H-bond donors:

2

Complexity of system:

84.03

Lipophilicity

ALogP:

-0.097

MLogP:

2.56

XLogP:

4.272

Water Solubility

CLogS:

-4.84

Geometric

PPSA-1:

334.772

PNSA-1:

244.369

RPCS:

0.312

RNCS:

1.888

THSA:

563.885

TPSA:

15.256

RHSA:

0.974

RPSA:

0.026

Electrostatic

RPCG:

0.138

RNCG:

0.317

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.056

AgroPAD

Photostability

Num. arom. bonds:

17

Num. arom. atoms:

15

Num. arom. rings:

1

Num. rings:

3

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

31.58
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.871

QEF:

0.563

Gau:

5.07298