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Common name


rabenzazole

Formula


C12H12N4

CAS


40341-04-6

IUPAC name


2-(3,5-dimethyl-1H-pyrazol-1-yl)-1H-benzimidazole

SMILES


Cc1cc(C)n(c2nc3ccccc3[nH]2)n1

INCHI


InChI=1S/C12H12N4/c1-8-7-9(2)16(15-8)12-13-10-5-3-4-6-11(10)14-12/h3-7H,1-2H3,(H,13,14)

Physicochemical Properties

Molecular weight:

211.098

Molar refractivity:

24.263

Num. bonds:

18

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

4

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

3

Complexity of system:

84.04

Lipophilicity

ALogP:

-0.369

MLogP:

2.34

XLogP:

2.956

Water Solubility

CLogS:

-3.465

Geometric

PPSA-1:

504.057

PNSA-1:

164.165

RPCS:

1.367

RNCS:

1.211

THSA:

636.531

TPSA:

31.691

RHSA:

0.953

RPSA:

0.047

Electrostatic

RPCG:

0.165

RNCG:

0.236

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.056

AgroPAD

Photostability

Num. arom. bonds:

16

Num. arom. atoms:

14

Num. arom. rings:

0

Num. rings:

3

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

51.78
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.468

QEF:

0.359

Gau:

4.22971