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Common name


isoprocarb

Formula


C11H15NO2

CAS


2631-40-5

IUPAC name


2-(1-methylethyl)phenyl N-methylcarbamate

SMILES


CC(C)c1ccccc1OC(=O)NC

INCHI


InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)

Physicochemical Properties

Molecular weight:

193.242

Molar refractivity:

57.821

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:

1.352

MLogP:

2.34

XLogP:

1.926

Water Solubility

CLogS:

-2.264

Geometric

PPSA-1:

296.173

PNSA-1:

141.478

RPCS:

1.152

RNCS:

3.644

THSA:

375.203

TPSA:

62.448

RHSA:

0.857

RPSA:

0.143

Electrostatic

RPCG:

0.308

RNCG:

0.238

Flexibility

Num. Rot. bonds:

4

Frac. of Rot. bonds:

0.286

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:

1.556

QEI:

0.662

Gau:

5.878