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Common name


xylylcarb

Formula


C10H13NO2

CAS


2425-10-7

IUPAC name


3,4-dimethylphenyl N-methylcarbamate

SMILES


Cc1ccc(cc1C)OC(=O)NC

INCHI


InChI=1S/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)

Physicochemical Properties

Molecular weight:

179.216

Molar refractivity:

53.337

Num. bonds:

13

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

13

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:

13.03

Lipophilicity

ALogP:

1.868

MLogP:

2.23

XLogP:

1.561

Water Solubility

CLogS:

-2.362

Geometric

PPSA-1:

296.075

PNSA-1:

166.423

RPCS:

4.872

RNCS:

5.953

THSA:

369.979

TPSA:

92.519

RHSA:

0.8

RPSA:

0.2

Electrostatic

RPCG:

0.329

RNCG:

0.255

Flexibility

Num. Rot. bonds:

3

Frac. of Rot. bonds:

0.231

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:

1.596

QEI:

0.62

Gau:

5.662