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Common name


trimethacarb

Formula


C11H15NO2

CAS


12407-86-2 (2,3,5-isomer is 2655-15-4; 3,4,5-isomer is 2686-99-9)

IUPAC name


2,3,5(or 3,4,5)-trimethylphenyl N-methylcarbamate

SMILES


Cc1cc(C)c(C)c(c1)OC(=O)NC

INCHI


InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)

Physicochemical Properties

Molecular weight:

193.242

Molar refractivity:

57.619

Num. bonds:

14

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

14

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:

14.03

Lipophilicity

ALogP:

2.314

MLogP:

2.34

XLogP:

1.742

Water Solubility

CLogS:

-2.906

Geometric

PPSA-1:

317.026

PNSA-1:

146.895

RPCS:

1.154

RNCS:

3.947

THSA:

400.616

TPSA:

63.304

RHSA:

0.864

RPSA:

0.136

Electrostatic

RPCG:

0.322

RNCG:

0.249

Flexibility

Num. Rot. bonds:

3

Frac. of Rot. bonds:

0.214

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

26.3
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.596

QEI:

0.627

Gau:

5.756