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Common name


fenpiclonil

Formula


C11H6Cl2N2

CAS


74738-17-3

IUPAC name


4-(2,3-dichlorophenyl)-1H-pyrrole-3-carbonitrile

SMILES


c1cc(c2c[nH]cc2C#N)c(c(c1)Cl)Cl

INCHI


InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H

Physicochemical Properties

Molecular weight:

241.03

Molar refractivity:

61.216

Num. bonds:

16

Num. double bonds:

3

Num. triple bonds:

1

Num. heavy atoms:

15

Num. nitrogen atom:

2

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

1

Num. H-bond donors:

1

Complexity of system:

46.04

Lipophilicity

ALogP:

0.108

MLogP:

2.23

XLogP:

0.888

Water Solubility

CLogS:

-4.693

Geometric

PPSA-1:

271.596

PNSA-1:

286.298

RPCS:

1.387

RNCS:

0.233

THSA:

501.375

TPSA:

56.519

RHSA:

0.899

RPSA:

0.101

Electrostatic

RPCG:

0.114

RNCG:

0.344

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.063

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

40.4
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.21

QEF:

0.725

Gau:

5.82872