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Common name


carboxin

Formula


C12H13NO2S

CAS


5234-68-4

IUPAC name


5,6-dihydro-2-methyl-N-phenyl-1,4-oxathiin-3-carboxamide

SMILES


CC1=C(C(=Nc2ccccc2)O)SCCO1

INCHI


InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

Physicochemical Properties

Molecular weight:

235.067

Molar refractivity:

71.269

Num. bonds:

17

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

49.04

Lipophilicity

ALogP:

0.795

MLogP:

2.34

XLogP:

1.54

Water Solubility

CLogS:

-2.483

Geometric

PPSA-1:

346.954

PNSA-1:

173.212

RPCS:

1.622

RNCS:

6.928

THSA:

472.564

TPSA:

47.601

RHSA:

0.908

RPSA:

0.092

Electrostatic

RPCG:

0.195

RNCG:

0.279

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.176

AgroPAD

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

67.39
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.001

QEF:

0.759

Gau:

5.41955