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Common name


pefurazoate

Formula


C18H23N3O4

CAS


101903-30-4

IUPAC name


4-pentenyl 2-[(2-furanylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate

SMILES


C=CCCCOC(=O)C(CC)N(Cc1ccco1)C(=O)n1ccnc1

INCHI


InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3

Physicochemical Properties

Molecular weight:

345.169

Molar refractivity:

89.044

Num. bonds:

26

Num. double bonds:

8

Num. triple bonds:

0

Num. heavy atoms:

25

Num. nitrogen atom:

3

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

6

Num. H-bond donors:

0

Complexity of system:

76.07

Lipophilicity

ALogP:

-2.737

MLogP:

2.67

XLogP:

1.005

Water Solubility

CLogS:

-3.076

Geometric

PPSA-1:

475.57

PNSA-1:

175.554

RPCS:

0.256

RNCS:

1.937

THSA:

544.474

TPSA:

106.65

RHSA:

0.836

RPSA:

0.164

Electrostatic

RPCG:

0.136

RNCG:

0.141

Flexibility

Num. Rot. bonds: 11

11

Frac. of Rot. bonds:

0.423

AgroPAD

Photostability

Num. arom. bonds:

5

Num. arom. atoms:

5

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

72.11
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.165

QEF:

0.188

Gau:

5.35543