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Common name


ofurace

Formula


C14H16ClNO3

CAS


58810-48-3

IUPAC name


2-chloro-N-(2,6-dimethylphenyl)-N-(tetrahydro-2-oxo-3-furanyl)acetamide

SMILES


Cc1cccc(C)c1N(C1CCOC1=O)C(=O)CCl

INCHI


InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3

Physicochemical Properties

Molecular weight:

281.082

Molar refractivity:

73.705

Num. bonds:

20

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

58.05

Lipophilicity

ALogP:

1.233

MLogP:

2.45

XLogP:

1.301

Water Solubility

CLogS:

-3.528

Geometric

PPSA-1:

349.009

PNSA-1:

316.136

RPCS:

0.755

RNCS:

5.222

THSA:

593.528

TPSA:

71.618

RHSA:

0.892

RPSA:

0.108

Electrostatic

RPCG:

0.182

RNCG:

0.204

Flexibility

Num. Rot. bonds: 4

4

Frac. of Rot. bonds:

0.2

AgroPAD

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

48.3
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.692

QEF:

0.841

Gau:

6.85851