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Common name


precocene I

Formula


C12H14O2

CAS


17598-02-6

IUPAC name


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

SMILES


CC1(C)C=Cc2ccc(cc2O1)OC

INCHI


InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3

Physicochemical Properties

Molecular weight:

190.238

Molar refractivity:

61.413

Num. bonds:

15

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

14

Num. nitrogen atom:

0

Num. oxygen atoms:

2

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:

43.02

Lipophilicity

ALogP:

1.17

MLogP:

2.56

XLogP:

2.14

Water Solubility

CLogS:

-2.939

Geometric

PPSA-1:

395.476

PNSA-1:

161.127

RPCS:

0.638

RNCS:

7.491

THSA:

525.988

TPSA:

30.615

RHSA:

0.945

RPSA:

0.055

Electrostatic

RPCG:

0.094

RNCG:

0.373

Flexibility

Num. Rot. bonds:

1

Frac. of Rot. bonds:

0.067

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

18.46
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.923

QEI:

0.572

Gau:

4.544