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Common name


fuberidazole

Formula


C11H8N2O

CAS


3878-19-1

IUPAC name


2-(2-furanyl)-1H-benzimidazole

SMILES


c1ccc2c(c1)[nH]c(c1ccco1)n2

INCHI


InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)

Physicochemical Properties

Molecular weight:

183.056

Molar refractivity:

8.219

Num. bonds:

16

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

14

Num. nitrogen atom:

2

Num. oxygen atoms:

1

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:

74.03

Lipophilicity

ALogP:

-0.995

MLogP:

2.34

XLogP:

2.572

Water Solubility

CLogS:

-3.582

Geometric

PPSA-1:

361.428

PNSA-1:

193.748

RPCS:

0.99

RNCS:

6.871

THSA:

506.029

TPSA:

49.147

RHSA:

0.911

RPSA:

0.089

Electrostatic

RPCG:

0.138

RNCG:

0.357

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.063

AgroPAD

Photostability

Num. arom. bonds:

16

Num. arom. atoms:

14

Num. arom. rings:

0

Num. rings:

3

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

44.72
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.913

QEF:

0.425

Gau:

4.08318