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Common name


fenpropimorph

Formula


C20H33NO

CAS


67564-91-4

IUPAC name


(2R,6S)-rel-4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine

SMILES


CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@H](C)C1.CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@H](C)C1

INCHI


InChI=1S/2C20H33NO/c2*1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h2*7-10,15-17H,11-14H2,1-6H3/t2*15?,16-,17+

Physicochemical Properties

Molecular weight:

303.256

Molar refractivity:

98.179

Num. bonds:

23

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

22

Num. nitrogen atom:

1

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

67.02

Lipophilicity

ALogP:

2.919

MLogP:

3.44

XLogP:

4.893

Water Solubility

CLogS:

-4.734

Geometric

PPSA-1:

539.721

PNSA-1:

107.72

RPCS:

0

RNCS:

2.656

THSA:

637.023

TPSA:

10.418

RHSA:

0.984

RPSA:

0.016

Electrostatic

RPCG:

0.05

RNCG:

0.274

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.217

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

12.47
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.824

QEF:

0.753

Gau:

5.84494