Responsive image

Common name


barthrin

Formula


C18H21ClO4

CAS


70-43-9

IUPAC name


(6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate

SMILES


CC(=CC1C(C(=O)OCc2cc3c(cc2Cl)OCO3)C1(C)C)C

INCHI


InChI=1S/C18H21ClO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3

Physicochemical Properties

Molecular weight:

336.81

Molar refractivity:

65.22

Num. bonds:

25

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

23

Num. nitrogen atom:

0

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

119.05

Lipophilicity

ALogP:

2.557

MLogP:

2.89

XLogP:

4.264

Water Solubility

CLogS:

-4.523

Geometric

PPSA-1:

463.511

PNSA-1:

208.585

RPCS:

0.249

RNCS:

4.883

THSA:

591.027

TPSA:

81.069

RHSA:

0.879

RPSA:

0.121

Electrostatic

RPCG:

0.147

RNCG:

0.189

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.2

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

3

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

44.76
Responsive image

Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.782

QEI:

0.889

Gau:

6.279