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Common name


saijunmao

Formula


C10H10N2OS2

CAS


62303-19-9

IUPAC name


benzoic acid 1,3-dithiolan-2-ylidenehydrazide

SMILES


c1ccc(cc1)C(=NN=C1SCCS1)O

INCHI


InChI=1S/C10H10N2OS2/c13-9(8-4-2-1-3-5-8)11-12-10-14-6-7-15-10/h1-5H,6-7H2,(H,11,13)

Physicochemical Properties

Molecular weight:

238.023

Molar refractivity:

68.388

Num. bonds:

16

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

15

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

2

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

46.05

Lipophilicity

ALogP:

2.331

MLogP:

2.01

XLogP:

2.498

Water Solubility

CLogS:

-2.25

Geometric

PPSA-1:

322.046

PNSA-1:

304.521

RPCS:

1.844

RNCS:

9.297

THSA:

581.99

TPSA:

44.577

RHSA:

0.929

RPSA:

0.071

Electrostatic

RPCG:

0.233

RNCG:

0.254

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.188

AgroPAD

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

80.03
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.001

QEF:

0.689

Gau:

5.49283