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Common name


carbendazim

Formula


C9H9N3O2

CAS


10605-21-7

IUPAC name


methyl N-1H-benzimidazol-2-ylcarbamate

SMILES


COC(=Nc1nc2ccccc2[nH]1)O

INCHI


InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)

Physicochemical Properties

Molecular weight:

191.069

Molar refractivity:

52.8

Num. bonds:

15

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

14

Num. nitrogen atom:

3

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

2

Complexity of system:

43.05

Lipophilicity

ALogP:

0.57

MLogP:

1.9

XLogP:

1.107

Water Solubility

CLogS:

-1.954

Geometric

PPSA-1:

404.199

PNSA-1:

205.049

RPCS:

7.082

RNCS:

9.483

THSA:

470.528

TPSA:

138.719

RHSA:

0.772

RPSA:

0.228

Electrostatic

RPCG:

0.249

RNCG:

0.222

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.2

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

70.77
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.665

QEF:

0.449

Gau:

4.09024