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Common name


ethoxyquin

Formula


C14H19NO

CAS


91-53-2

IUPAC name


6-ethoxy-1,2-dihydro-2,2,4-trimethylquinoline

SMILES


CCOc1ccc2c(c1)C(=CC(C)(C)N2)C

INCHI


InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3

Physicochemical Properties

Molecular weight:

217.147

Molar refractivity:

71.669

Num. bonds:

17

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

1

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

1

Complexity of system:

49.02

Lipophilicity

ALogP:

1.601

MLogP:

2.78

XLogP:

2.686

Water Solubility

CLogS:

-4.266

Geometric

PPSA-1:

530.017

PNSA-1:

182.043

RPCS:

2.099

RNCS:

9.968

THSA:

681.348

TPSA:

30.712

RHSA:

0.957

RPSA:

0.043

Electrostatic

RPCG:

0.13

RNCG:

0.348

Flexibility

Num. Rot. bonds: 2

2

Frac. of Rot. bonds:

0.118

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

21.26
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.107

QEF:

0.692

Gau:

5.68816