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Common name


precocene III

Formula


C14H18O3

CAS


65383-73-5

IUPAC name


7-ethoxy-6-methoxy-2,2-dimethyl-2H-1-benzopyran

SMILES


CCOc1cc2c(C=CC(C)(C)O2)cc1OC

INCHI


InChI=1S/C14H18O3/c1-5-16-13-9-11-10(8-12(13)15-4)6-7-14(2,3)17-11/h6-9H,5H2,1-4H3

Physicochemical Properties

Molecular weight:

234.291

Molar refractivity:

72.35

Num. bonds:

18

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

17

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:

52.03

Lipophilicity

ALogP:

0.922

MLogP:

2.67

XLogP:

2.803

Water Solubility

CLogS:

-3.627

Geometric

PPSA-1:

497.91

PNSA-1:

137.982

RPCS:

1.107

RNCS:

5.739

THSA:

590.212

TPSA:

45.68

RHSA:

0.928

RPSA:

0.072

Electrostatic

RPCG:

0.086

RNCG:

0.276

Flexibility

Num. Rot. bonds:

3

Frac. of Rot. bonds:

0.167

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:

2.455

QEI:

0.663

Gau:

5.367