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Common name


bufencarb

Formula


C13H19NO2

CAS


8065-36-9

IUPAC name


3-(1-ethylpropyl)phenyl N-methylcarbamate mixture with 3-(1-methylbutyl)phenyl N-methylcarbamate

SMILES


CCC(CC)c1cccc(c1)OC(=O)NC

INCHI


InChI=1S/C13H19NO2/c1-4-10(5-2)11-7-6-8-12(9-11)16-13(15)14-3/h6-10H,4-5H2,1-3H3,(H,14,15)

Physicochemical Properties

Molecular weight:

221.295

Molar refractivity:

63.976

Num. bonds:

16

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

16.03

Lipophilicity

ALogP:

0

MLogP:

2.56

XLogP:

3.275

Water Solubility

CLogS:

-3.078

Geometric

PPSA-1:

349.177

PNSA-1:

188.327

RPCS:

2.009

RNCS:

4.832

THSA:

452.391

TPSA:

85.112

RHSA:

0.842

RPSA:

0.158

Electrostatic

RPCG:

0.281

RNCG:

0.218

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.375

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

26.3
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.576

QEI:

0.625

Gau:

5.84