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Common name


diclomezine

Formula


C11H8Cl2N2O

CAS


62865-36-5

IUPAC name


6-(3,5-dichloro-4-methylphenyl)-3(2H)-pyridazinone

SMILES


Cc1c(cc(cc1Cl)c1ccc(nn1)O)Cl

INCHI


InChI=1S/C11H8Cl2N2O/c1-6-8(12)4-7(5-9(6)13)10-2-3-11(16)15-14-10/h2-5H,1H3,(H,15,16)

Physicochemical Properties

Molecular weight:

254.001

Molar refractivity:

63.734

Num. bonds:

17

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

49.05

Lipophilicity

ALogP:

2.773

MLogP:

2.12

XLogP:

3.112

Water Solubility

CLogS:

-4.613

Geometric

PPSA-1:

287.845

PNSA-1:

336.601

RPCS:

5.374

RNCS:

11.913

THSA:

564.937

TPSA:

59.508

RHSA:

0.905

RPSA:

0.095

Electrostatic

RPCG:

0.218

RNCG:

0.341

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.059

AgroPAD

Photostability

Num. arom. bonds:

13

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

46.01
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.816

QEF:

0.589

Gau:

4.76675