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Common name


mexacarbate

Formula


C12H18N2O2

CAS


315-18-4

IUPAC name


4-(dimethylamino)-3,5-dimethylphenyl N-methylcarbamate

SMILES


Cc1cc(cc(C)c1N(C)C)OC(=O)NC

INCHI


InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)

Physicochemical Properties

Molecular weight:

222.284

Molar refractivity:

66.956

Num. bonds:

16

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

2

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:

1

Complexity of system:

16.04

Lipophilicity

ALogP:

1.639

MLogP:

2.34

XLogP:

1.462

Water Solubility

CLogS:

-2.634

Geometric

PPSA-1:

345.979

PNSA-1:

173.564

RPCS:

4.713

RNCS:

0.24

THSA:

417.179

TPSA:

102.364

RHSA:

0.803

RPSA:

0.197

Electrostatic

RPCG:

0.276

RNCG:

0.226

Flexibility

Num. Rot. bonds:

4

Frac. of Rot. bonds:

0.25

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

29.54
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.401

QEI:

0.71

Gau:

6.165