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Common name


cymoxanil

Formula


C7H10N4O3

CAS


57966-95-7

IUPAC name


2-cyano-N-[(ethylamino)carbonyl]-2-(methoxyimino)acetamide

SMILES


CCN=C(N=C(C(=NOC)C#N)O)O

INCHI


InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)

Physicochemical Properties

Molecular weight:

198.075

Molar refractivity:

37.807

Num. bonds:

13

Num. double bonds:

5

Num. triple bonds:

1

Num. heavy atoms:

14

Num. nitrogen atom:

4

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

2

Complexity of system:

13.07

Lipophilicity

ALogP:

-1.063

MLogP:

1.46

XLogP:

0.054

Water Solubility

CLogS:

-0.021

Geometric

PPSA-1:

429.147

PNSA-1:

243.47

RPCS:

4.486

RNCS:

6.036

THSA:

458.448

TPSA:

214.168

RHSA:

0.682

RPSA:

0.318

Electrostatic

RPCG:

0.179

RNCG:

0.188

Flexibility

Num. Rot. bonds: 4

4

Frac. of Rot. bonds:

0.308

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

79.52
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.334

QEF:

0.307

Gau:

4.7929