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Common name


quinofumelin

Formula


C20H16F2N2

CAS


861647-84-9

IUPAC name


3-(4,4-difluoro-3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)quinoline

SMILES


CC1(C)C(c2ccccc2C(=N1)c1cc2ccccc2nc1)(F)F

INCHI


InChI=1S/C20H16F2N2/c1-19(2)20(21,22)16-9-5-4-8-15(16)18(24-19)14-11-13-7-3-6-10-17(13)23-12-14/h3-12H,1-2H3

Physicochemical Properties

Molecular weight:

323.136

Molar refractivity:

96.568

Num. bonds:

27

Num. double bonds:

9

Num. triple bonds:

0

Num. heavy atoms:

24

Num. nitrogen atom:

2

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

177.04

Lipophilicity

ALogP:

2.856

MLogP:

3.22

XLogP:

2.891

Water Solubility

CLogS:

-6.855

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.037

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

3

Num. rings:

4

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

12.36
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.485

QEF:

0.443

Gau:

6.11024