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Common name


pyriofenone

Formula


C18H20ClNO5

CAS


688046-61-9

IUPAC name


(5-chloro-2-methoxy-4-methyl-3-pyridinyl)(2,3,4-trimethoxy-6-methylphenyl)methanone

SMILES


Cc1cc(c(c(c1C(=O)c1c(C)c(cnc1OC)Cl)OC)OC)OC

INCHI


InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3

Physicochemical Properties

Molecular weight:

366.111

Molar refractivity:

97.528

Num. bonds:

26

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

25

Num. nitrogen atom:

1

Num. oxygen atoms:

5

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

76.07

Lipophilicity

ALogP:

0.408

MLogP:

2.67

XLogP:

3.123

Water Solubility

CLogS:

-6.039

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.231

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

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:

1.389

QEF:

0.583

Gau:

4.88656