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Common name


precocene II

Formula


C13H16O3

CAS


644-06-4

IUPAC name


6,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran

SMILES


CC1(C)C=Cc2cc(c(cc2O1)OC)OC

INCHI


InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3

Physicochemical Properties

Molecular weight:

220.264

Molar refractivity:

68.056

Num. bonds:

17

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

49.03

Lipophilicity

ALogP:

0.672

MLogP:

2.56

XLogP:

2.38

Water Solubility

CLogS:

-3.223

Geometric

PPSA-1:

433.555

PNSA-1:

131.431

RPCS:

0.719

RNCS:

5.578

THSA:

518.309

TPSA:

46.677

RHSA:

0.917

RPSA:

0.083

Electrostatic

RPCG:

0.089

RNCG:

0.285

Flexibility

Num. Rot. bonds:

2

Frac. of Rot. bonds:

0.118

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

27.69
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.195

QEI:

0.602

Gau:

4.977