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Common name


metolcarb

Formula


C9H11NO2

CAS


1129-41-5

IUPAC name


3-methylphenyl N-methylcarbamate

SMILES


Cc1cccc(c1)OC(=O)NC

INCHI


InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)

Physicochemical Properties

Molecular weight:

165.189

Molar refractivity:

49.055

Num. bonds:

12

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

12

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:

12.03

Lipophilicity

ALogP:

1.421

MLogP:

2.12

XLogP:

1.169

Water Solubility

CLogS:

-1.816

Geometric

PPSA-1:

257.016

PNSA-1:

160.057

RPCS:

2.398

RNCS:

5.768

THSA:

328.059

TPSA:

89.014

RHSA:

0.787

RPSA:

0.213

Electrostatic

RPCG:

0.336

RNCG:

0.26

Flexibility

Num. Rot. bonds:

3

Frac. of Rot. bonds:

0.25

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:

1.758

QEI:

0.604

Gau:

5.502