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Common name


debacarb

Formula


C14H19N3O4

CAS


62732-91-6

IUPAC name


2-(2-ethoxyethoxy)ethyl N-1H-benzimidazol-2-ylcarbamate

SMILES


CCOCCOCCOC(=Nc1nc2ccccc2[nH]1)O

INCHI


InChI=1S/C14H19N3O4/c1-2-19-7-8-20-9-10-21-14(18)17-13-15-11-5-3-4-6-12(11)16-13/h3-6H,2,7-10H2,1H3,(H2,15,16,17,18)

Physicochemical Properties

Molecular weight:

293.138

Molar refractivity:

79.181

Num. bonds:

22

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

21

Num. nitrogen atom:

3

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

2

Complexity of system:

64.07

Lipophilicity

ALogP:

0.559

MLogP:

2.23

XLogP:

1.15

Water Solubility

CLogS:

-3.449

Geometric

PPSA-1:

620.361

PNSA-1:

248.85

RPCS:

1.316

RNCS:

4.523

THSA:

760.242

TPSA:

108.969

RHSA:

0.875

RPSA:

0.125

Electrostatic

RPCG:

0.158

RNCG:

0.175

Flexibility

Num. Rot. bonds: 10

10

Frac. of Rot. bonds:

0.455

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

8

topoDiameter:

15

TopoPSA:

89.23
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

0.959

QEF:

0.311

Gau:

3.10705