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Common name


hymexazol

Formula


C4H5NO2

CAS


10004-44-1

IUPAC name


5-methyl-3(2H)-isoxazolone

SMILES


Cc1cc(no1)O

INCHI


InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)

Physicochemical Properties

Molecular weight:

99.032

Molar refractivity:

25.399

Num. bonds:

7

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

7

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

0

Num. H-bond donors:

1

Complexity of system:

7.03

Lipophilicity

ALogP:

0.118

MLogP:

1.57

XLogP:

0.899

Water Solubility

CLogS:

-0.819

Geometric

PPSA-1:

266.985

PNSA-1:

205.578

RPCS:

8.712

RNCS:

26.434

THSA:

330.539

TPSA:

142.025

RHSA:

0.699

RPSA:

0.301

Electrostatic

RPCG:

0.324

RNCG:

0.507

Flexibility

Num. Rot. bonds: 0

0

Frac. of Rot. bonds:

0

AgroPAD

Photostability

Num. arom. bonds:

5

Num. arom. atoms:

5

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

2

topoDiameter:

4

TopoPSA:

46.26
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

3.048

QEF:

0.424

Gau:

6.45855