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Common name


probenazole

Formula


C10H9NO3S

CAS


27605-76-1

IUPAC name


3-(2-propen-1-yloxy)-1,2-benzisothiazole 1,1-dioxide

SMILES


C=CCOC1=NS(=O)(=O)c2ccccc12

INCHI


InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2

Physicochemical Properties

Molecular weight:

223.03

Molar refractivity:

59.913

Num. bonds:

16

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

15

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

46.05

Lipophilicity

ALogP:

0.476

MLogP:

2.01

XLogP:

0.85

Water Solubility

CLogS:

-2.621

Geometric

PPSA-1:

352.696

PNSA-1:

301.875

RPCS:

0.28

RNCS:

5.907

THSA:

630.866

TPSA:

23.705

RHSA:

0.964

RPSA:

0.036

Electrostatic

RPCG:

0.232

RNCG:

0.263

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.188

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

64.11
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.067

QEF:

0.73

Gau:

6.22254