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Common name


fenobucarb

Formula


C12H17NO2

CAS


3766-81-2

IUPAC name


2-(1-methylpropyl)phenyl N-methylcarbamate

SMILES


CCC(C)c1ccccc1OC(=O)NC

INCHI


InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)

Physicochemical Properties

Molecular weight:

207.269

Molar refractivity:

60.899

Num. bonds:

15

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

15

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:

15.03

Lipophilicity

ALogP:

0.676

MLogP:

2.45

XLogP:

2.495

Water Solubility

CLogS:

-2.672

Geometric

PPSA-1:

318.205

PNSA-1:

144.377

RPCS:

1.1

RNCS:

3.331

THSA:

400.789

TPSA:

61.793

RHSA:

0.866

RPSA:

0.134

Electrostatic

RPCG:

0.294

RNCG:

0.228

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.333

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

26.3
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.726

QEI:

0.671

Gau:

5.926