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Common name


quinacetol

Formula


C11H9NO2

CAS


57130-91-3

IUPAC name


1-(8-hydroxy-5-quinolinyl)ethanone

SMILES


CC(=O)c1ccc(c2c1cccn2)O

INCHI


InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3

Physicochemical Properties

Molecular weight:

188.071

Molar refractivity:

55.314

Num. bonds:

15

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

14

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

2

Complexity of system:

43.03

Lipophilicity

ALogP:

-0.06

MLogP:

2.34

XLogP:

1.247

Water Solubility

CLogS:

-2.706

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.067

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

3

topoDiameter:

6

TopoPSA:

37.3
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.731

QEF:

0.46

Gau:

6.07506