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Common name


dicloran

Formula


C6H4Cl2N2O2

CAS


99-30-9

IUPAC name


2,6-dichloro-4-nitrobenzenamine

SMILES


c1c(cc(c(c1Cl)N)Cl)N(=O)=O

INCHI


InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

Physicochemical Properties

Molecular weight:

205.965

Molar refractivity:

47.156

Num. bonds:

12

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

12

Num. nitrogen atom:

2

Num. oxygen atoms:

2

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:

12.06

Lipophilicity

ALogP:

1.157

MLogP:

1.46

XLogP:

1.695

Water Solubility

CLogS:

-2.833

Geometric

PPSA-1:

210.105

PNSA-1:

308.161

RPCS:

2.802

RNCS:

10.537

THSA:

489.402

TPSA:

18.85

RHSA:

0.944

RPSA:

0.056

Electrostatic

RPCG:

0.159

RNCG:

0.365

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.083

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

6

TopoPSA:

69.16
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.321

QEF:

0.699

Gau:

6.44063