Responsive image

Common name


metazoxolon

Formula


C10H8ClN3O2

CAS


5707-73-3

IUPAC name


3-methyl-4,5-isoxazoledione 4-[(3-chlorophenyl)hydrazone]

SMILES


CC1=NOC(=O)C1=NNc1cccc(c1)Cl

INCHI


InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-4-2-3-7(11)5-8/h2-5,12H,1H3

Physicochemical Properties

Molecular weight:

237.031

Molar refractivity:

63.222

Num. bonds:

17

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

3

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

49.06

Lipophilicity

ALogP:

0.613

MLogP:

1.9

XLogP:

2.295

Water Solubility

CLogS:

-3.38

Geometric

PPSA-1:

295.55

PNSA-1:

347.502

RPCS:

2.347

RNCS:

8.764

THSA:

592.641

TPSA:

50.412

RHSA:

0.922

RPSA:

0.078

Electrostatic

RPCG:

0.276

RNCG:

0.209

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:

4

topoDiameter:

8

TopoPSA:

63.05
Responsive image

Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.681

QEF:

0.728

Gau:

5.33468