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Common name


benquinox

Formula


C13H11N3O2

CAS


495-73-8

IUPAC name


benzoic acid [4-(hydroxyimino)-2,5-cyclohexadien-1-ylidene]hydrazide

SMILES


c1ccc(cc1)C(=NN=C1C=CC(=NO)C=C1)O

INCHI


InChI=1S/C13H11N3O2/c17-13(10-4-2-1-3-5-10)15-14-11-6-8-12(16-18)9-7-11/h1-9,18H,(H,15,17)

Physicochemical Properties

Molecular weight:

241.085

Molar refractivity:

72.998

Num. bonds:

19

Num. double bonds:

8

Num. triple bonds:

0

Num. heavy atoms:

18

Num. nitrogen atom:

3

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

2

Complexity of system:

55.05

Lipophilicity

ALogP:

0.754

MLogP:

2.34

XLogP:

1.636

Water Solubility

CLogS:

-1.388

Geometric

PPSA-1:

330.076

PNSA-1:

345.996

RPCS:

1.355

RNCS:

6.999

THSA:

549.118

TPSA:

126.954

RHSA:

0.812

RPSA:

0.188

Electrostatic

RPCG:

0.175

RNCG:

0.191

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.158

AgroPAD

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

62.02
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.816

QEF:

0.596

Gau:

4.85348