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Common name


anilazine

Formula


C9H5Cl3N4

CAS


101-05-3

IUPAC name


4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine

SMILES


c1ccc(c(c1)Cl)N=c1[nH]c(Cl)nc(Cl)n1

INCHI


InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)

Physicochemical Properties

Molecular weight:

272.95

Molar refractivity:

32.1

Num. bonds:

17

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

4

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

4

Num. H-bond donors:

2

Complexity of system:

49.07

Lipophilicity

ALogP:

0.454

MLogP:

1.68

XLogP:

3.499

Water Solubility

CLogS:

-5.09

Geometric

PPSA-1:

228.061

PNSA-1:

375.874

RPCS:

1.134

RNCS:

2.593

THSA:

563.583

TPSA:

40.352

RHSA:

0.933

RPSA:

0.067

Electrostatic

RPCG:

0.194

RNCG:

0.191

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.059

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

56.83
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.564

QEF:

0.461

Gau:

5.75436