Responsive image

Common name


pyridinitril

Formula


C13H5Cl2N3

CAS


1086-02-8

IUPAC name


2,6-dichloro-4-phenyl-3,5-pyridinedicarbonitrile

SMILES


c1ccc(cc1)c1c(C#N)c(Cl)nc(c1C#N)Cl

INCHI


InChI=1S/C13H5Cl2N3/c14-12-9(6-16)11(8-4-2-1-3-5-8)10(7-17)13(15)18-12/h1-5H

Physicochemical Properties

Molecular weight:

273.994

Molar refractivity:

72.922

Num. bonds:

19

Num. double bonds:

6

Num. triple bonds:

2

Num. heavy atoms:

18

Num. nitrogen atom:

3

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

55.05

Lipophilicity

ALogP:

2.506

MLogP:

2.34

XLogP:

3.041

Water Solubility

CLogS:

-5.189

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.053

AgroPAD

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

7

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

47.58
Responsive image

Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.713

QEF:

0.586

Gau:

3.17096