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Common name


metrafenone

Formula


C19H21BrO5

CAS


220899-03-6

IUPAC name


(3-bromo-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methylphenyl)methanone

SMILES


Cc1cc(c(c(c1C(=O)c1c(C)c(ccc1OC)Br)OC)OC)OC

INCHI


InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3

Physicochemical Properties

Molecular weight:

408.057

Molar refractivity:

107.49

Num. bonds:

26

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

25

Num. nitrogen atom:

0

Num. oxygen atoms:

5

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

76.06

Lipophilicity

ALogP:

1.503

MLogP:

2.89

XLogP:

3.286

Water Solubility

CLogS:

-6.46

Geometric

PPSA-1:

480.596

PNSA-1:

198.026

RPCS:

1.239

RNCS:

1.279

THSA:

615.057

TPSA:

77.662

RHSA:

0.906

RPSA:

0.094

Electrostatic

RPCG:

0.1

RNCG:

0.175

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.231

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

53.99
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.601

QEF:

0.587

Gau:

5.12045