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Common name


dioxacarb

Formula


C11H13NO4

CAS


6988-21-2

IUPAC name


2-(1,3-dioxolan-2-yl)phenyl N-methylcarbamate

SMILES


CNC(=O)Oc1ccccc1C1OCCO1

INCHI


InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)

Physicochemical Properties

Molecular weight:

223.225

Molar refractivity:

59.393

Num. bonds:

17

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

1

Num. oxygen atoms:

4

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:

49.05

Lipophilicity

ALogP:

0.627

MLogP:

2.12

XLogP:

0.28

Water Solubility

CLogS:

-1.526

Geometric

PPSA-1:

346.506

PNSA-1:

158.366

RPCS:

1.02

RNCS:

3.895

THSA:

399.717

TPSA:

105.154

RHSA:

0.792

RPSA:

0.208

Electrostatic

RPCG:

0.208

RNCG:

0.21

Flexibility

Num. Rot. bonds:

4

Frac. of Rot. bonds:

0.235

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

44.76
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.401

QEI:

0.669

Gau:

5.686